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

C22H16N4O3S — CID 4236237

IUPACN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(14-8-9-18-19(11-14)29-12-28-18)26-22(30)23-15-5-3-4-13(10-15)20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)(H2,23,26,27,30)
InChIKeyUYGDZNSAIZSQIK-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.09
Rot. Bonds3

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

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4236237) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4236237
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(14-8-9-18-19(11-14)29-12-28-18)26-22(30)23-15-5-3-4-13(10-15)20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)(H2,23,26,27,30)
InChIKeyUYGDZNSAIZSQIK-UHFFFAOYSA-N
XLogP4.09
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.09
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-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4236237) is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UYGDZNSAIZSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(14-8-9-18-19(11-14)29-12-28-18)26-22(30)23-15-5-3-4-13(10-15)20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)(H2,23,26,27,30).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4236237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).