2281752
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6.3301
4.5981
2.866
5.4641
2.866
2.866
3.732
3.732
2
3.732
2
2.866
3.732
2
3.732
2
2.866
3.732
4.5981
4.5981
5.4641
3.732
5.4641
3.732
4.5981
4.3426
3.9441
1.788
1.3894
3.9441
4.3426
1.3894
1.788
4.269
1.4631
4.269
1.4631
2.3291
3.1951
6.001
3.1951
3.1951
4.5981
5.5
0.5
-5.5
2
-3.5
0.5
2
-4
-4
-5
-5
-2.5
-2
-2
-1
-1
-0.5
1
3.5
2.5
4
4
5
5
5.5
-4.1077
-3.4174
-3.4174
-4.1077
-5.5826
-4.8923
-4.8923
-5.5826
-2.31
-2.31
-0.69
-0.69
0.81
2.31
3.69
3.69
5.31
6.12
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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
465
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004400000000000000000000000000000000003C6080000000000000014000001E06100000000C0AE1982631C083C004008C02255250008200002507090888010866C88A2032C19791872108689102D8C9A71888008E00008020000000000001004000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[(4-morpholinophenyl)carbamothioyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[[4-(4-morpholinyl)anilino]-sulfanylidenemethyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloranyl-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[(4-morpholinophenyl)thiocarbamoyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H18ClN3O2S/c19-14-3-1-2-13(12-14)17(23)21-18(25)20-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H2,20,21,23,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BZWOBHFJILYJMP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
375.080826
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H18ClN3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
375.87242
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC=C3)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
85.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
375.080826
25
0
0
0
0
0
0
0
1
5