N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide

C17H18N2O3S — CID 834971

IUPACN-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C17H18N2O3S/c1-11-5-4-6-12(9-11)16(20)19-17(23)18-14-8-7-13(21-2)10-15(14)22-3/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyOVLLDNQSHVRNPM-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.14
Rot. Bonds4

About N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide

N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 834971) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
PubChem CID834971
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C17H18N2O3S/c1-11-5-4-6-12(9-11)16(20)19-17(23)18-14-8-7-13(21-2)10-15(14)22-3/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyOVLLDNQSHVRNPM-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

N-(2,4-dimethoxyphenyl)-3-methylbenzamide
CID 710450
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide (CID 834971) is N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide is COc1ccc(NC(=S)NC(=O)c2cccc(C)c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is OVLLDNQSHVRNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-5-4-6-12(9-11)16(20)19-17(23)18-14-8-7-13(21-2)10-15(14)22-3/h4-10H,1-3H3,(H2,18,19,20,23).
What are the key properties of N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide?
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide 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 N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 834971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).