2349021
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4.5274
8.0321
5.3923
6.7328
6.3518
4.0274
3.3424
2.3219
2
3.7183
2.7029
5.0274
5.3364
5.7123
7.3991
7.0547
8.378
9.0443
10.0232
3.116
3.8724
1.7081
2.3034
1.6208
1.4518
2.9426
2.1806
6.872
7.6291
6.5365
8.9051
8.148
8.5172
9.2743
10.1498
10.6302
9.8967
1.5829
0.6704
-1.6881
-0.5319
1.2274
0.0441
-0.7406
-0.5319
0.4587
0.9952
1.2274
0.0441
0.9952
-0.7406
-1.2776
0.4587
-1.0735
-1.8192
-1.6151
-1.3178
-1.0624
-0.6198
-1.1517
0.9492
0.169
1.7992
1.5613
-1.6042
-1.8534
1.8192
-0.747
-0.4978
-2.1458
-2.395
-2.222
-1.4885
-1.0082
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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
388
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07320006000000000000000000000000001200000003C4000000000000058018000001E04100000000C00C1D804038183C000088C02015050008300806508190088110844C888203AE0D491840188688702E8C9671888C08E80000000000000000000000000080000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-butyl-2-thioxo-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d]pyrimidin-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-butyl-2-thioxo-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d]pyrimidin-4-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C14H18N2OS2/c1-2-3-8-16-13(17)11-9-6-4-5-7-10(9)19-12(11)15-14(16)18/h2-8H2,1H3,(H,15,18)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FQHRFCAVNFPVQV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
294.086055
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H18N2OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
294.43552
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
92.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
294.086055
19
0
0
0
0
0
0
0
1
4