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7.2379
7.2764
5.4641
3.732
10.405
6.4332
7.2764
8.86
4.5981
5.4641
4.5981
5.4641
6.3301
9.405
6.3301
8.905
8.905
7.905
7.905
7.405
6.3301
2.866
10.905
7.86
2.866
11.905
2
12.405
4.5981
6.001
3.9875
4.386
5.0656
5.8626
9.715
9.4876
8.7973
8.7973
9.4876
4.9272
3.732
8.0127
7.3224
2.654
2.2554
10.715
11.0127
10.3224
3.0781
3.4766
11.7973
12.4876
1.69
1.4631
2.31
9.17
9.17
12.9419
12.715
11.8681
-0.1201
-1.4103
-0.215
-1.215
1.4829
1.2737
-3.0197
-2.215
-1.715
-1.215
-2.715
-3.215
-1.715
1.4829
-2.715
2.349
0.6169
2.349
0.6169
1.4829
0.285
-1.715
2.349
-2.215
-2.715
2.349
-3.215
3.215
-1.095
-0.905
-2.6073
-3.2976
-3.6899
-3.6899
2.0199
2.561
2.9595
0.0063
0.4049
0.095
-0.595
2.9595
2.561
-1.1324
-1.8226
0.946
2.9595
2.561
-3.2976
-2.6073
1.7384
2.1369
-2.678
-3.525
-3.7519
-2.7519
-1.678
2.905
3.7519
3.525
8
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3
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1
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20
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
497
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B8000600000000000000000000000000162C0000030600000000000005801E000001C04100000000828C15604039112C81008A4010460640080F0A961083901189438440880600260D801940008689002C848231000000000000000000000000001000048000240000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-N-propyl-7-N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H32N6S2/c1-3-9-22-12-5-6-13-16(11-12)27-20(25-13)26-17-14(23-10-4-2)7-8-15-18(17)28-19(21)24-15/h12,14,17,22-23H,3-11H2,1-2H3,(H2,21,24)(H,25,26)/t12-,14?,17?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SNJGCKPELLDJTC-MKQDKFQKSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.212987
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H32N6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.63828
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCNC1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCN[C@H]1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.212987
28
3
1
2
0
0
0
0
1
4