4487425
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8.9282
7.1962
8.0622
5.4641
6.3301
3.732
4.5981
2.866
3.732
5.4641
4.5981
2
6.3301
5.4641
6.3301
6.3301
7.1962
7.1962
7.1962
8.0622
6.3301
8.0622
6.3301
7.1962
4.269
2.4675
3.2646
4.352
3.732
3.112
4.0611
2.31
1.4631
1.69
6.8671
5.4641
4.9272
6.8671
5.7932
8.5991
5.7932
5.7932
7.8162
7.1962
6.5762
3.5
-1.5
0
-1.5
0
-2.5
-3
-3
-1.5
-2.5
-4
-2.5
-3
-4.5
-4
-1
1.5
0.5
3.5
2
2
3
3
4.5
-2.19
-3.475
-3.475
-1.5
-0.88
-1.5
-4.31
-1.9631
-2.19
-3.0369
-2.69
-5.12
-1.19
-4.31
0.31
1.69
1.69
3.31
4.5
5.12
4.5
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
445
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B2000440000000000000000000000000000000000306000000000000000014000001E06100000000D0A81982033C082C000008C02255250008200002507090888010066C8882032C1979184210868910248C9A71888C08EC0000020000300008000004000060000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-4-methyl-N-[(2-sec-butylphenyl)carbamothioyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(2-butan-2-ylanilino)-sulfanylidenemethyl]-3-chloro-4-methylbenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-chloranyl-4-methyl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-4-methyl-N-[(2-sec-butylphenyl)thiocarbamoyl]benzamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H21ClN2OS/c1-4-12(2)15-7-5-6-8-17(15)21-19(24)22-18(23)14-10-9-13(3)16(20)11-14/h5-12H,4H2,1-3H3,(H2,21,22,23,24)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KZYPSRZHADMMDO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
360.106312
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H21ClN2OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
360.90084
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)C)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=C(C=C2)C)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
73.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
360.106312
24
1
0
1
0
0
0
0
1
18