700999
1
2
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8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
16
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
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4
5
5
7
7
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9
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10
11
11
12
12
13
13
14
14
15
16
6
5
6
18
4
6
17
7
9
8
10
11
19
12
20
13
21
14
22
16
23
15
24
16
25
15
26
28
27
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
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28
4.5981
3.732
2.866
2.866
4.5981
3.732
2
5.4641
3.732
4.5981
2
6.3301
3.732
5.4641
6.3301
2.866
2.3291
3.1951
1.4631
5.4641
4.269
4.0611
1.4631
6.8671
4.269
5.4641
2.866
6.8671
-0.25
1.25
-0.25
-1.25
1.75
0.25
-1.75
1.25
-1.75
2.75
-2.75
1.75
-2.75
3.25
2.75
-3.25
0.06
1.56
-1.44
0.63
-1.44
3.06
-3.06
1.44
-3.06
3.87
-3.87
3.06
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
7
8
9
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14
7
9
8
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13
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16
15
16
15
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
196
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
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
00000371C0730000400000000000000000000000000000000000306000000000000000014000001C0410000000080881100031C082C00000840024424000820000210209088800006488882022C0919184200868900248C8271000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3-diphenylthiourea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3-diphenylthiourea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3-diphenylthiourea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3-diphenylthiourea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3-diphenylthiourea
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FCSHMCFRCYZTRQ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
228.072119
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H12N2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
228.31278
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
56.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
228.072119
16
0
0
0
0
0
0
0
1
2