65270346
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2.923
3.732
4.5411
3.232
6.3301
2.866
4.5981
4.8198
3.732
2.866
5.4641
4.232
4.4131
5.8144
3.732
2
3.732
2
2.866
2.654
2.2554
4.1996
4.9966
5.1843
5.8626
5.0656
4.9795
4.1609
5.7496
6.431
5.8792
3.8467
4.269
1.4631
6.8671
6.3301
4.269
1.4631
2.866
1.2071
-0.3807
1.2071
2.1581
-0.8807
-0.8807
-0.8807
2.9672
0.6193
-1.8807
-0.3807
2.1581
3.8807
2.8626
-2.3807
-2.3807
-3.3807
-3.3807
-3.8807
-0.2981
-0.9884
-1.3556
-1.3556
3.4688
0.0942
0.0942
4.1329
4.4471
2.246
2.7978
3.4792
3.6285
-2.0707
-2.0707
-0.5707
-1.5007
-3.6907
-3.6907
-4.5007
8
8
8
8
8
8
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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
256
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000D00C11B04331087481000A4022262240082D0092000A80988803804888868228099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-benzyl-N'-(3-isopropyl-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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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-isopropyl-1,2,4-thiadiazol-5-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H20N4S/c1-11(2)13-16-14(19-17-13)18(9-8-15)10-12-6-4-3-5-7-12/h3-7,11H,8-10,15H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IYLRUDQJERCSDE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.9
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
CC(C)C1=NSC(=N1)N(CCN)CC2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)C1=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