N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H20N4O3S — CID 1254374

IUPACN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20N4O3S/c1-14-6-7-15(22-25-17-4-2-3-5-18(17)26-22)12-19(14)27-24(32)28-23(29)16-8-9-20-21(13-16)31-11-10-30-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,32)
InChIKeyBVWHOZYQECWMFG-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.44
Rot. Bonds3

About N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1254374) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1254374
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20N4O3S/c1-14-6-7-15(22-25-17-4-2-3-5-18(17)26-22)12-19(14)27-24(32)28-23(29)16-8-9-20-21(13-16)31-11-10-30-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,32)
InChIKeyBVWHOZYQECWMFG-UHFFFAOYSA-N
XLogP4.44
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.44
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1254374) is N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BVWHOZYQECWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-14-6-7-15(22-25-17-4-2-3-5-18(17)26-22)12-19(14)27-24(32)28-23(29)16-8-9-20-21(13-16)31-11-10-30-20/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H2,27,28,29,32).
What are the key properties of N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.44, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1254374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).