N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H18N4O3S — CID 22779253

IUPACN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N4O3S/c28-22(15-8-9-19-20(13-15)30-11-10-29-19)27-23(31)24-16-5-3-4-14(12-16)21-25-17-6-1-2-7-18(17)26-21/h1-9,12-13H,10-11H2,(H,25,26)(H2,24,27,28,31)
InChIKeySQHZQHNCEZHKQN-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.13
Rot. Bonds3

About N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 22779253) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID22779253
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N4O3S/c28-22(15-8-9-19-20(13-15)30-11-10-29-19)27-23(31)24-16-5-3-4-14(12-16)21-25-17-6-1-2-7-18(17)26-21/h1-9,12-13H,10-11H2,(H,25,26)(H2,24,27,28,31)
InChIKeySQHZQHNCEZHKQN-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 22779253) is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SQHZQHNCEZHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-22(15-8-9-19-20(13-15)30-11-10-29-19)27-23(31)24-16-5-3-4-14(12-16)21-25-17-6-1-2-7-18(17)26-21/h1-9,12-13H,10-11H2,(H,25,26)(H2,24,27,28,31).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.13, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 22779253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).