3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C18H20ClN3O3S — CID 74736848

IUPAC3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESC#CCNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C)c(Cl)c3)C12
InChIInChI=1S/C18H20ClN3O3S/c1-3-6-20-17(25)11-8-13(23)16(24)14-15(11)22(18(26)21-14)10-5-4-9(2)12(19)7-10/h1,4-5,7,11,13-16,23-24H,6,8H2,2H3,(H,20,25)(H,21,26)
InChIKeyZPHLBDRLDIQPFY-UHFFFAOYSA-N
MW393.90 g/mol
LogP0.57
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736848) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736848
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESC#CCNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C)c(Cl)c3)C12
InChIInChI=1S/C18H20ClN3O3S/c1-3-6-20-17(25)11-8-13(23)16(24)14-15(11)22(18(26)21-14)10-5-4-9(2)12(19)7-10/h1,4-5,7,11,13-16,23-24H,6,8H2,2H3,(H,20,25)(H,21,26)
InChIKeyZPHLBDRLDIQPFY-UHFFFAOYSA-N
XLogP0.57
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736848) is 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is C#CCNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C)c(Cl)c3)C12.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is ZPHLBDRLDIQPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-3-6-20-17(25)11-8-13(23)16(24)14-15(11)22(18(26)21-14)10-5-4-9(2)12(19)7-10/h1,4-5,7,11,13-16,23-24H,6,8H2,2H3,(H,20,25)(H,21,26).
What are the key properties of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).