4089687
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-1
8
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39
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2
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5
255
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7.1962
6.3301
7.1962
5.4641
6.3301
6.3301
5.4641
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
5.4641
4.5981
3.732
4.5981
2.866
2.866
3.732
3.732
2
7.8067
7.4082
5.252
4.8535
7.4082
7.8067
4.8535
5.252
7.7331
4.9272
4.9272
7.7331
4.9272
5.135
2.3291
3.732
4.352
3.732
3.112
1.69
1.4631
2.31
-2.5
-4
5.5
5.5
1
-1
-2.5
5
0.5
0.5
-0.5
-0.5
2
-2
2.5
2.5
3.5
3.5
4
-3.5
-4
-3.5
-5
-4
-5
-5.5
-2.5
-5.5
0.3923
1.0826
1.0826
0.3923
-1.0826
-0.3923
-0.3923
-1.0826
2.19
2.19
-2.19
3.81
3.81
-5.31
-3.69
-6.12
-2.5
-1.88
-2.5
-4.9631
-5.81
-6.0369
8
8
8
8
8
8
8
8
8
8
8
8
13
13
15
16
17
18
21
21
22
23
24
25
15
16
17
18
19
19
22
23
24
26
25
26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
581
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB0004000000000000000000000000000000000003C6080000000000000014000001E04140000000C08C1980433C083D040008D02255253008200002502092888010864CA886032C09591942108688102C8C9871888C08EC0008200001000008001040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4-dimethyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4-dimethyl-N-[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4-dimethyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4-dimethyl-N-[4-(4-nitrophenyl)piperazin-1-yl]carbothioyl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4-dimethyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C20H22N4O3S/c1-14-3-8-18(15(2)13-14)19(25)21-20(28)23-11-9-22(10-12-23)16-4-6-17(7-5-16)24(26)27/h3-8,13H,9-12H2,1-2H3,(H,21,25,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
LZUKNGVKJXCBLC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
398.141262
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H22N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
398.47868
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=C(C=C1)C(=O)NC(=S)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=C(C=C1)C(=O)NC(=S)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
398.141262
28
0
0
0
0
0
0
0
1
33