2795818
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14.1244
9.7942
2
2.366
3.366
8.9282
6.3301
10.6603
4.5981
5.4641
8.0622
7.1962
11.5263
11.5263
9.7942
12.3923
5.4641
12.3923
10.6603
13.2583
13.2583
3.732
3.732
4.5981
2.866
7.6636
8.4607
7.5947
6.7976
8.9282
6.3301
10.6603
12.3923
12.3923
10.3503
10.1233
10.9703
13.7953
3.1951
4.5981
0.25
-1.25
-0.75
0.616
-1.116
0.25
-0.25
0.25
-0.25
1.25
-0.25
0.25
-0.25
-1.25
-0.25
0.25
0.25
-1.75
-1.75
-0.25
-1.25
0.25
1.25
1.75
-0.25
-0.7249
-0.7249
0.7249
0.7249
0.87
-0.87
0.87
0.87
-2.37
-1.2131
-2.06
-2.2869
-1.56
1.56
2.37
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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
440
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07381804400000000000000000000000000000000003C400000000000000001C000001D06100000000C0AC11E343FD096C81000A403346764008280293107A909D8A03866988868A2C1DBD194240868900248C8271080000E04000000020200000800000004040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-chloro-2-methyl-phenyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiourea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-chloro-2-methylphenyl)-3-[2-[[4-(trifluoromethyl)-2-pyrimidinyl]amino]ethyl]thiourea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-chloro-2-methylphenyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiourea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-chloranyl-2-methyl-phenyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiourea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-chloro-2-methyl-phenyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiourea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H15ClF3N5S/c1-9-2-3-10(16)8-11(9)23-14(25)22-7-6-21-13-20-5-4-12(24-13)15(17,18)19/h2-5,8H,6-7H2,1H3,(H,20,21,24)(H2,22,23,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XWEWRTKGZWLMGA-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
389.068879
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H15ClF3N5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
389.82631
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)Cl)NC(=S)NCCNC2=NC=CC(=N2)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)Cl)NC(=S)NCCNC2=NC=CC(=N2)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
94
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
389.068879
25
0
0
0
0
0
0
0
1
9