4493169
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2.866
5.4641
6.3301
6.3301
2
4.5981
3.732
3.732
6.3301
6.3301
5.4641
7.1962
5.4641
7.1962
5.4641
2.866
6.3301
2
3.732
5.4641
2.866
2
3.732
2.866
4.5981
4.9272
7.7331
4.9272
7.7331
5.252
4.8535
6.9501
6.3301
5.7101
1.4631
4.269
1.4631
4.269
4.269
4.0611
3.1951
-6.5
-1
2.5
0.5
-2
0.5
-2
-1
5.5
3.5
5
5
4
4
2
-3.5
6.5
-4
-4
1
-2.5
-5
-5
-5.5
-0.5
5.31
5.31
3.69
3.69
2.5826
1.8923
6.5
7.12
6.5
-3.69
-3.69
-5.31
-5.31
-2.31
0.81
-0.69
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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
476
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
3
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
00000371E07B3000440000000000000000000000000000000000306000000000000000014000001E06180000000C06A19822330682E204008C022152100282080024250B1EA801460EC88E263285B71F833920F4D11318A98798C8008E24000000000000004800000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-(4-methylphenoxy)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[[(4-chlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-(4-methylphenoxy)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-(4-methylphenoxy)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(4-chlorophenyl)carbonylamino]carbamothioyl]-2-(4-methylphenoxy)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(4-chlorobenzoyl)amino]thiocarbamoyl]-2-(4-methylphenoxy)acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H16ClN3O3S/c1-11-2-8-14(9-3-11)24-10-15(22)19-17(25)21-20-16(23)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QEFHHJALRCTNIF-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
377.06009
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H16ClN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
377.84524
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)OCC(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)OCC(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
377.06009
25
0
0
0
0
0
0
0
1
10