3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid

C18H18N2O4S — CID 4507405

IUPAC3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-5-14(11(15)2)17(22)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyYLFDNWDHBRHSBO-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.22
Rot. Bonds5

About 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid

3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid (PubChem CID 4507405) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
PubChem CID4507405
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-5-14(11(15)2)17(22)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyYLFDNWDHBRHSBO-UHFFFAOYSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid (CID 4507405) is 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid is CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is YLFDNWDHBRHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-5-14(11(15)2)17(22)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid?
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 358.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 4507405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).