258069
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5.672
2.269
8.27
6.538
3.135
1.403
1.403
1.403
0.5369
2.269
0.5369
2.269
1.403
7.404
6.538
8.27
6.538
8.27
7.404
7.404
2.269
1.1909
0.7924
0
2.8059
0
2.8059
1.403
8.807
6.001
8.807
7.404
3.135
3.672
8.27
1.403
3.37
4.12
4.87
4.87
5.62
5.62
2.62
3.62
2.12
2.12
1.12
1.12
0.62
3.37
2.87
2.87
1.87
1.87
1.37
4.37
5.12
4.2026
3.5123
2.43
2.43
0.81
0.81
0
3.18
1.56
1.56
0.75
6.24
5.31
5.49
6.24
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
266
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0733000440000000000000000000000000000000000306000000000000000014000001E06100800000C0284D820B10880400208A80220D22800020200E40510088801000AC8082632A1171080710024C001089D8788C8208E00000000000100000000000000020000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-benzylisothiourea;2-chlorobenzoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
carbamimidothioic acid (phenylmethyl) ester;2-chlorobenzoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl carbamimidothioate;2-chlorobenzoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-chloranylbenzoic acid;(phenylmethyl) carbamimidothioate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-benzylisothiourea;2-chlorobenzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C8H10N2S.C7H5ClO2/c9-8(10)11-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10/h1-5H,6H2,(H3,9,10);1-4H,(H,9,10)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZXQLZMUHELYBMV-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
322.054276
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H15ClN2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
322.8098
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CSC(=N)N.C1=CC=C(C(=C1)C(=O)O)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CSC(=N)N.C1=CC=C(C(=C1)C(=O)O)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
322.054276
21
0
0
0
0
0
0
0
2
1