N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C23H18N4O3S — CID 4554140

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O3S/c1-13-6-7-14(21-24-16-4-2-3-5-17(16)25-21)10-18(13)26-23(31)27-22(28)15-8-9-19-20(11-15)30-12-29-19/h2-11H,12H2,1H3,(H,24,25)(H2,26,27,28,31)
InChIKeyQELUYOYRVJCHLG-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.39
Rot. Bonds3

About N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4554140) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4554140
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O3S/c1-13-6-7-14(21-24-16-4-2-3-5-17(16)25-21)10-18(13)26-23(31)27-22(28)15-8-9-19-20(11-15)30-12-29-19/h2-11H,12H2,1H3,(H,24,25)(H2,26,27,28,31)
InChIKeyQELUYOYRVJCHLG-UHFFFAOYSA-N
XLogP4.39
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4554140) is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QELUYOYRVJCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-13-6-7-14(21-24-16-4-2-3-5-17(16)25-21)10-18(13)26-23(31)27-22(28)15-8-9-19-20(11-15)30-12-29-19/h2-11H,12H2,1H3,(H,24,25)(H2,26,27,28,31).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4554140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).