N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C17H20FN3O3S — CID 74736968

IUPACN-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CC1)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12
InChIInChI=1S/C17H20FN3O3S/c18-8-1-5-10(6-2-8)21-14-11(16(24)19-9-3-4-9)7-12(22)15(23)13(14)20-17(21)25/h1-2,5-6,9,11-15,22-23H,3-4,7H2,(H,19,24)(H,20,25)
InChIKeyHUADSOAXVFMSGU-UHFFFAOYSA-N
MW365.43 g/mol
LogP0.28
Rot. Bonds3

About N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736968) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736968
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CC1)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12
InChIInChI=1S/C17H20FN3O3S/c18-8-1-5-10(6-2-8)21-14-11(16(24)19-9-3-4-9)7-12(22)15(23)13(14)20-17(21)25/h1-2,5-6,9,11-15,22-23H,3-4,7H2,(H,19,24)(H,20,25)
InChIKeyHUADSOAXVFMSGU-UHFFFAOYSA-N
XLogP0.28
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736968) is N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NC1CC1)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12.
What is the InChIKey of N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is HUADSOAXVFMSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c18-8-1-5-10(6-2-8)21-14-11(16(24)19-9-3-4-9)7-12(22)15(23)13(14)20-17(21)25/h1-2,5-6,9,11-15,22-23H,3-4,7H2,(H,19,24)(H,20,25).
What are the key properties of N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).