methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate

C18H18N2O3S — CID 10593410

IUPACmethyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-8-10-13(11-9-12)16(21)19-18(24)20(2)15-7-5-4-6-14(15)17(22)23-3/h4-11H,1-3H3,(H,19,21,24)
InChIKeyXNGTUUJTLSDTJZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate

methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate (PubChem CID 10593410) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
PubChem CID10593410
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-8-10-13(11-9-12)16(21)19-18(24)20(2)15-7-5-4-6-14(15)17(22)23-3/h4-11H,1-3H3,(H,19,21,24)
InChIKeyXNGTUUJTLSDTJZ-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
methyl 2-[methyl-[(4-methylphenyl)carbamoyl]amino]benzoate
CID 20787944
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
CID 164557361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate (CID 10593410) is methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1N(C)C(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate?
The InChIKey is XNGTUUJTLSDTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-8-10-13(11-9-12)16(21)19-18(24)20(2)15-7-5-4-6-14(15)17(22)23-3/h4-11H,1-3H3,(H,19,21,24).
What are the key properties of methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate?
methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 10593410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).