4544211
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255
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3.2163
6.6804
3.2733
2
4.9483
4.0823
4.5823
3.4013
5.8144
4.0823
4.9483
4.0823
5.8144
5.8144
4.0823
4.9483
4.0823
5.8144
4.9483
4.0823
4.8913
3.5823
2.9945
6.0264
6.4249
3.4717
3.8702
3.5454
6.3513
5.6023
5.2038
4.6929
4.2944
3.5454
6.3513
5.4853
5.481
3.0368
4.0179
5.6315
5.6315
-2.4563
-4.1118
3.6315
-0.8685
-3.4073
-5.1299
4.1315
4.1315
2.6315
2.1315
2.1315
5.1315
5.1315
0.6315
1.1315
1.1315
-0.3685
-1.8685
-2.4563
-3.4073
-4.2164
3.5489
4.2392
4.2392
3.5489
2.4415
2.4415
5.7141
5.0238
5.0238
5.7141
0.8215
0.8215
-0.6785
-2.2647
-5.6315
-5.1947
8
8
1
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8
8
8
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8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
397
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073800066000000000000000000000000016000000030000000000000000001C000001C06100000000C0BC15A443CC193481008A4023467440082F0A0711A3948C80C2874980860A2C09191D42008608000E8C8071080000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[4-[bis(2-chloroethyl)amino]phenyl]methyleneamino]thiazole-2-carbothioamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-thiazolecarbothioamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,3-thiazole-2-carbothioamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,3-thiazole-2-carbothioamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[4-[bis(2-chloroethyl)amino]benzylidene]amino]thiazole-2-carbothioamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H16Cl2N4S2/c16-5-7-21(8-6-17)12-3-1-11(2-4-12)9-19-13-10-20-15(23-13)14(18)22/h1-4,9-10H,5-8H2,(H2,18,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QSERHVKRDMYTDT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
386.019344
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H16Cl2N4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
387.35034
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC=C1C=NC2=CN=C(S2)C(=S)N)N(CCCl)CCCl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC=C1C=NC2=CN=C(S2)C(=S)N)N(CCCl)CCCl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
386.019344
23
0
0
0
1
0
1
0
1
2