N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

C15H12N2O5S — CID 146648080

IUPACN-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OC(O)(O)O2)c1ccccc1
InChIInChI=1S/C15H12N2O5S/c18-13(9-4-2-1-3-5-9)17-14(23)16-10-6-7-11-12(8-10)22-15(19,20)21-11/h1-8,19-20H,(H2,16,17,18,23)
InChIKeyBTQPJABUNQBZIL-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.18
Rot. Bonds2

About N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (PubChem CID 146648080) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
PubChem CID146648080
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC NameN-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OC(O)(O)O2)c1ccccc1
InChIInChI=1S/C15H12N2O5S/c18-13(9-4-2-1-3-5-9)17-14(23)16-10-6-7-11-12(8-10)22-15(19,20)21-11/h1-8,19-20H,(H2,16,17,18,23)
InChIKeyBTQPJABUNQBZIL-UHFFFAOYSA-N
XLogP1.18
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 163810869
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
CID 161493721
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (CID 146648080) is N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2c(c1)OC(O)(O)O2)c1ccccc1.
What is the InChIKey of N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The InChIKey is BTQPJABUNQBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-13(9-4-2-1-3-5-9)17-14(23)16-10-6-7-11-12(8-10)22-15(19,20)21-11/h1-8,19-20H,(H2,16,17,18,23).
What are the key properties of N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide has a molecular weight of 332.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 146648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).