N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H19N3O4S — CID 2978640

IUPACN-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19N3O4S/c27-21(15-5-2-1-3-6-15)24-17-7-4-8-18(14-17)25-23(31)26-22(28)16-9-10-19-20(13-16)30-12-11-29-19/h1-10,13-14H,11-12H2,(H,24,27)(H2,25,26,28,31)
InChIKeyNKRSDBSQFNLKHY-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.84
Rot. Bonds4

About N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2978640) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2978640
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19N3O4S/c27-21(15-5-2-1-3-6-15)24-17-7-4-8-18(14-17)25-23(31)26-22(28)16-9-10-19-20(13-16)30-12-11-29-19/h1-10,13-14H,11-12H2,(H,24,27)(H2,25,26,28,31)
InChIKeyNKRSDBSQFNLKHY-UHFFFAOYSA-N
XLogP3.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2978640) is N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NKRSDBSQFNLKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-21(15-5-2-1-3-6-15)24-17-7-4-8-18(14-17)25-23(31)26-22(28)16-9-10-19-20(13-16)30-12-11-29-19/h1-10,13-14H,11-12H2,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2978640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).