4200704
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6.3301
4.5981
4.5981
3.732
5.4641
5.4641
3.732
5.4641
6.3301
4.5981
2.866
3.732
5.4641
4.5981
6.3301
4.5981
5.4641
2
4.1306
3.3335
3.1951
6.001
6.8671
4.0611
2.866
3.1951
6.001
4.5981
6.8671
4.0611
5.4641
2
1.4631
-0.25
-0.25
-1.25
0.25
0.25
1.25
-1.75
-1.75
1.75
1.75
-0.25
-2.75
-2.75
-3.25
2.75
2.75
3.25
0.25
0.7249
0.7249
-1.44
-1.44
1.44
1.44
-0.87
-3.06
-3.06
-3.87
3.06
3.06
3.87
0.87
-0.06
8
8
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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
275
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
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
00000371C07A0000400000000000000000000000000000000000306000000000000000014000001C04000000000C08C1580430C083000000840224424000820000210208088800086488082022C09191842008608000C8C8071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-allyl-N-phenyl-benzenecarbothioamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-phenyl-N-prop-2-enylbenzenecarbothioamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-phenyl-N-prop-2-enylbenzenecarbothioamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-phenyl-N-prop-2-enyl-benzenecarbothioamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-allyl-N-phenyl-thiobenzamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C16H15NS/c1-2-13-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h2-12H,1,13H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OONSQDRTHRKGNH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
253.09252
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H15NS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
253.362
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCN(C1=CC=CC=C1)C(=S)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCN(C1=CC=CC=C1)C(=S)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
35.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
253.09252
18
0
0
0
0
0
0
0
1
1