65270239
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2.923
3.732
4.5411
3.232
6.3301
2.866
4.5981
3.732
2.866
5.4641
4.8198
4.232
4.4131
3.732
2
5.0009
3.732
2
2.866
2.654
2.2554
4.1996
4.9966
5.8626
5.0656
5.2505
5.3338
3.9824
3.8991
4.269
1.4631
5.5025
5.3653
4.4993
6.8671
6.3301
4.269
1.4631
2.866
0.8026
-0.7852
0.8026
1.7536
-1.2852
-1.2852
-1.2852
0.2148
-2.2852
-0.7852
2.5626
1.7536
3.4762
-2.7852
-2.7852
4.2852
-3.7852
-3.7852
-4.2852
-0.7026
-1.3929
-1.7602
-1.7602
-0.3103
-0.3103
2.1167
2.9094
3.9222
3.1295
-2.4752
-2.4752
3.9208
4.7868
4.6496
-0.9752
-1.9052
-4.0952
-4.0952
-4.9052
8
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
246
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000A80988803804888868228099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-benzyl-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-(phenylmethyl)-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-benzyl-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-(phenylmethyl)-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-aminoethyl-benzyl-(3-propyl-1,2,4-thiadiazol-5-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H20N4S/c1-2-6-13-16-14(19-17-13)18(10-9-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,15H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PQQHZJXNZVXPAO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.140868
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H20N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.4004
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
83.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
276.140868
19
0
0
0
0
0
0
0
1
1