19654179
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4.5981
3.732
2.866
3.732
2.866
4.5981
2.866
4.5981
3.732
4.5981
3.732
5.4641
4.5981
6.3301
5.4641
2.866
6.3301
2
2
4.269
2.654
2.2554
5.2087
4.8101
2.2554
2.654
4.8101
5.2087
3.52
3.1215
5.4641
4.0611
2.3291
6.8671
5.4641
3.0781
3.4766
6.8671
1.4631
1.4631
2.5369
-2
-0.5
-2
1.5
1
1
0
0
2.5
3
-1.5
2.5
4
3
4.5
-3
4
-3.5
-4.5
1.81
1.5826
0.8923
0.8923
1.5826
0.1077
-0.5826
-0.5826
0.1077
3.0826
2.3923
1.88
4.31
-1.69
2.69
5.12
-3.5826
-2.8923
4.31
-3.19
-4.81
-4.81
8
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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
289
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
1
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
00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000D00C11804310083C000008402204200008200002000090888800800888820228091108420002890028888071080C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-allyl-4-benzyl-piperidine-1-carbothioamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(phenylmethyl)-N-prop-2-enyl-1-piperidinecarbothioamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(phenylmethyl)-N-prop-2-enyl-piperidine-1-carbothioamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-allyl-4-benzyl-piperidine-1-carbothioamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
JOWWLIXWCOGMJD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.15037
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H22N2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.42428
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
47.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
274.15037
19
0
0
0
0
0
0
0
1
2