3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide

C16H16N2O3S — CID 815886

IUPAC3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O3S/c1-20-13-9-8-11(10-14(13)21-2)15(19)18-16(22)17-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyDMQOBHPNPDINEJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.83
Rot. Bonds4

About 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide

3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide (PubChem CID 815886) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
PubChem CID815886
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O3S/c1-20-13-9-8-11(10-14(13)21-2)15(19)18-16(22)17-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyDMQOBHPNPDINEJ-UHFFFAOYSA-N
XLogP2.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide (CID 815886) is 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide?
The InChIKey is DMQOBHPNPDINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-20-13-9-8-11(10-14(13)21-2)15(19)18-16(22)17-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18,19,22).
What are the key properties of 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide?
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide has a molecular weight of 316.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide is sourced from PubChem (CID 815886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).