1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

C19H26FN3O3S — CID 163146703

IUPAC1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCC(C)CN1C(=S)N(Cc2ccc(F)cc2)C2C(O)C(O)CC(C(N)=O)C21
InChIInChI=1S/C19H26FN3O3S/c1-10(2)8-22-15-13(18(21)26)7-14(24)17(25)16(15)23(19(22)27)9-11-3-5-12(20)6-4-11/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26)
InChIKeyLWBYOPAUICBXBR-UHFFFAOYSA-N
MW395.50 g/mol
LogP0.85
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (PubChem CID 163146703) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
PubChem CID163146703
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCC(C)CN1C(=S)N(Cc2ccc(F)cc2)C2C(O)C(O)CC(C(N)=O)C21
InChIInChI=1S/C19H26FN3O3S/c1-10(2)8-22-15-13(18(21)26)7-14(24)17(25)16(15)23(19(22)27)9-11-3-5-12(20)6-4-11/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26)
InChIKeyLWBYOPAUICBXBR-UHFFFAOYSA-N
XLogP0.85
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (CID 163146703) is 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is CC(C)CN1C(=S)N(Cc2ccc(F)cc2)C2C(O)C(O)CC(C(N)=O)C21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The InChIKey is LWBYOPAUICBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-10(2)8-22-15-13(18(21)26)7-14(24)17(25)16(15)23(19(22)27)9-11-3-5-12(20)6-4-11/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 163146703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).