57577724
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2.366
3.9538
3.675
2.057
3.5471
4.1349
3.7281
3.366
2.866
2.866
3.732
2
3.732
2
2.866
3.1164
3.0331
4.5656
4.6489
4.5704
4.2945
3.476
3.1617
4.269
1.4631
4.269
1.4631
2.866
0.5469
1.3559
-0.4042
-0.4042
2.2694
3.0784
3.992
0.5469
-1.992
-0.992
-2.492
-2.492
-3.492
-3.492
-3.992
2.7154
1.9227
2.6324
3.4251
1.2911
4.2442
4.5584
3.7398
-2.182
-2.182
-3.802
-3.802
-4.612
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
183
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331086C81000A4022262240082D0092000A90988A02804988828A28099118420086890020888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3-phenyl-1,2,4-thiadiazol-5-yl)-propyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C11H13N3S/c1-2-8-12-11-13-10(14-15-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IGRJIURKZUFBIJ-UHFFFAOYSA-N
Log P
XLogP3
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
219.083018
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C11H13N3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
219.30602
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCNC1=NC(=NS1)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCNC1=NC(=NS1)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
66
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
219.083018
15
0
0
0
0
0
0
0
1
3