3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide

C17H18N2O3S — CID 881520

IUPAC3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-11-6-4-5-7-13(11)18-17(23)19-16(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyNCPITQRIRMJOGY-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.14
Rot. Bonds4

About 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide

3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide (PubChem CID 881520) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
PubChem CID881520
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-11-6-4-5-7-13(11)18-17(23)19-16(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyNCPITQRIRMJOGY-UHFFFAOYSA-N
XLogP3.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.14
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-(phenylcarbamothioyl)benzamide
CID 815886
3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzamide
CID 112985880
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 8872324
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
1-N-(3,4-dimethoxyphenyl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049317
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
3,4-dimethoxy-N-[6-(2-methylanilino)-3-pyridinyl]benzamide
CID 113016106
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide (CID 881520) is 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide?
The InChIKey is NCPITQRIRMJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-6-4-5-7-13(11)18-17(23)19-16(20)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H2,18,19,20,23).
What are the key properties of 3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide?
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide has a molecular weight of 330.41 g/mol, XLogP of 3.14, 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-[(2-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 881520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).