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255
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8.9282
14.1523
14.1523
10.6603
8.0622
9.7942
2
13.2583
4.5981
5.4641
13.2583
15.0583
15.0583
11.5263
12.3923
3.732
12.3923
7.1962
6.3301
5.4641
11.5263
7.1962
6.3301
10.6603
2.866
3.732
8.9282
2
2.866
4.1996
4.9966
15.2674
15.6692
15.6692
15.2674
12.3923
12.3923
6.3301
4.9272
10.9893
7.7331
6.3301
8.0622
2.866
4.269
9.7942
1.4631
2.866
-1.2673
-0.302
1.7673
-1.2673
0.2327
0.2327
-0.2673
0.2327
-1.7673
-1.2673
1.2327
0.2119
1.2535
0.2327
-0.2673
-1.2673
1.7327
-0.2673
-1.7673
-0.2673
1.2327
-1.2673
0.2327
-0.2673
-1.7673
-0.2673
-0.2673
-1.2673
0.2327
-2.2423
-2.2423
-0.3718
0.3179
1.1474
1.8372
-0.8873
2.3527
-2.3873
0.0427
1.5427
-1.5773
0.8527
0.8527
-2.3873
0.0427
0.8527
-1.5773
0.8527
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
562
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004000000000000000000000000000000000003C688100000000000091D000001E04100000000C0CE19A063DC692C81400AC023577540082882035222908D8213EECD88D2672C4B59B86392AECD113CAE9A7BADCD2CE28000100000040005000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[4-(4-pyridylmethyl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[4-(pyridin-4-ylmethyl)anilino]-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[4-(4-pyridylmethyl)phenyl]thiocarbamoyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H19N3O3S/c26-21(17-3-6-19-20(14-17)28-12-11-27-19)25-22(29)24-18-4-1-15(2-5-18)13-16-7-9-23-10-8-16/h1-10,14H,11-13H2,(H2,24,25,26,29)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GDJUTYKYZBOREZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
405.114712
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H19N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
405.46956
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C(O1)C=CC(=C2)C(=O)NC(=S)NC3=CC=C(C=C3)CC4=CC=NC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C(O1)C=CC(=C2)C(=O)NC(=S)NC3=CC=C(C=C3)CC4=CC=NC=C4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
405.114712
29
0
0
0
0
0
0
0
1
5