6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C21H29N3O3S — CID 74736836

IUPAC6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C(C)C)cc3)C12
InChIInChI=1S/C21H29N3O3S/c1-5-10-23(4)20(27)15-11-16(25)19(26)17-18(15)24(21(28)22-17)14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,28)
InChIKeyPMEMEJQFTMCYDO-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.63
Rot. Bonds5

About 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736836) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736836
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C(C)C)cc3)C12
InChIInChI=1S/C21H29N3O3S/c1-5-10-23(4)20(27)15-11-16(25)19(26)17-18(15)24(21(28)22-17)14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,28)
InChIKeyPMEMEJQFTMCYDO-UHFFFAOYSA-N
XLogP1.63
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736829
(3aR,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940061
N-benzyl-6,7-dihydroxy-3-(4-methoxyphenyl)-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736857
(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780786
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162810872
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163126505
(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163118336
2-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxamide
CID 114997651
(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(2-methoxyethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780690
3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736811
(3S)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 81129751
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736836) is 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is C=CCN(C)C(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(C(C)C)cc3)C12.
What is the InChIKey of 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is PMEMEJQFTMCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-10-23(4)20(27)15-11-16(25)19(26)17-18(15)24(21(28)22-17)14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,28).
What are the key properties of 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).