methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate

C18H18N2O3S — CID 918694

IUPACmethyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-8-12(2)10-14(9-11)16(21)20-18(24)19-15-6-4-13(5-7-15)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24)
InChIKeyQUZDWACBIDZUAW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate

methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate (PubChem CID 918694) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
PubChem CID918694
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-8-12(2)10-14(9-11)16(21)20-18(24)19-15-6-4-13(5-7-15)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24)
InChIKeyQUZDWACBIDZUAW-UHFFFAOYSA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.22
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-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
methyl 4-[(3-hydroxy-5-methylbenzoyl)amino]benzoate
CID 176550811
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate (CID 918694) is methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is QUZDWACBIDZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-8-12(2)10-14(9-11)16(21)20-18(24)19-15-6-4-13(5-7-15)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24).
What are the key properties of methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate?
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 918694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).