N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide

C17H18N2O2S — CID 881943

IUPACN-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18N2O2S/c1-11-7-8-12(2)15(9-11)18-17(22)19-16(20)13-5-4-6-14(10-13)21-3/h4-10H,1-3H3,(H2,18,19,20,22)
InChIKeyOVMABLVLTDUEBW-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.44
Rot. Bonds3

About N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide

N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide (PubChem CID 881943) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
PubChem CID881943
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18N2O2S/c1-11-7-8-12(2)15(9-11)18-17(22)19-16(20)13-5-4-6-14(10-13)21-3/h4-10H,1-3H3,(H2,18,19,20,22)
InChIKeyOVMABLVLTDUEBW-UHFFFAOYSA-N
XLogP3.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
CID 43814150
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
N-(5-iodo-2-methylphenyl)-3-methoxybenzamide
CID 1047120
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide (CID 881943) is N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2cc(C)ccc2C)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide?
The InChIKey is OVMABLVLTDUEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-7-8-12(2)15(9-11)18-17(22)19-16(20)13-5-4-6-14(10-13)21-3/h4-10H,1-3H3,(H2,18,19,20,22).
What are the key properties of N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide?
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 881943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).