65267491
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2.923
3.732
4.5411
6.3301
3.232
2.866
4.5981
2.866
5.4641
3.732
3.732
2
3.732
2
4.232
2.866
4.8198
2.654
2.2554
4.1996
4.9966
5.8626
5.0656
4.269
1.4631
6.8671
6.3301
4.269
1.4631
2.866
5.3214
5.1843
4.3182
1.6639
0.0761
1.6639
-0.4239
2.6149
-0.4239
-0.4239
-1.4239
0.0761
1.0761
-1.9239
-1.9239
-2.9239
-2.9239
2.6149
-3.4239
3.4239
0.1587
-0.5316
-0.8989
-0.8989
0.551
0.551
-1.6139
-1.6139
-0.1139
-1.0439
-3.2339
-3.2339
-4.0439
3.0595
3.9255
3.7884
8
8
8
8
8
8
8
8
8
8
8
1
1
3
3
5
8
8
11
12
13
14
5
10
10
15
15
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14
16
16
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
221
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000A80988801804888868228099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-benzyl-N'-(3-methyl-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'-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-benzyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-aminoethyl-benzyl-(3-methyl-1,2,4-thiadiazol-5-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H16N4S/c1-10-14-12(17-15-10)16(8-7-13)9-11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GVMYNPSRUWQHRJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
248.109568
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H16N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
248.34724
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=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
248.109568
17
0
0
0
0
0
0
0
1
1