235402
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
16
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
5
6
6
6
7
7
8
8
8
9
9
10
10
11
12
13
14
15
15
16
16
16
15
17
14
13
17
7
14
22
17
28
29
9
10
11
12
13
11
18
12
19
20
21
16
15
23
24
25
26
27
1
1
2
2
2
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
4.5981
4.5981
3.732
3.732
2.866
5.4641
2.866
2.866
2
3.732
2
3.732
2.866
3.732
3.732
2
4.5981
1.4631
4.269
1.4631
4.269
2.3291
3.52
3.1215
1.69
1.4631
2.31
5.4641
6.001
2.19
0.19
-4.31
3.69
0.19
3.69
-0.81
-2.81
-1.31
-1.31
-2.31
-2.31
-3.81
0.69
1.69
-4.31
3.19
-1
-1
-2.62
-2.62
0.5
2.2726
1.5823
-3.7731
-4.62
-4.8469
4.31
3.38
8
8
8
8
8
8
7
7
8
8
9
10
9
10
11
12
11
12
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
312
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733000400000000000000000000000000000000000300000000000000000010000001E04100000000C0C85D800B2C082C000088802A55250008200006502100888010064C8082032C09591842108609400C8C9871889809E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
S-[2-(4-acetylanilino)-2-oxo-ethyl] carbamothioate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
carbamothioic acid S-[2-(4-acetylanilino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
S-[2-(4-acetylanilino)-2-oxoethyl] carbamothioate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
S-[2-[(4-ethanoylphenyl)amino]-2-oxidanylidene-ethyl] carbamothioate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
thiocarbamic acid S-[2-(4-acetylanilino)-2-keto-ethyl] ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AEDGZRSPXUHWAW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
252.056863
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C11H12N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
252.28958
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)C1=CC=C(C=C1)NC(=O)CSC(=O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)C1=CC=C(C=C1)NC(=O)CSC(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
252.056863
17
0
0
0
0
0
0
0
1
32