3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

C18H18N2O5S — CID 28701519

IUPAC3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-13-7-4-11(5-8-13)16(21)20-18(26)19-14-10-12(17(22)23)6-9-15(14)24-2/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyXFWJEVPVMRIYOU-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.92
Rot. Bonds6

About 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid

3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 28701519) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
PubChem CID28701519
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-13-7-4-11(5-8-13)16(21)20-18(26)19-14-10-12(17(22)23)6-9-15(14)24-2/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyXFWJEVPVMRIYOU-UHFFFAOYSA-N
XLogP2.92
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
N-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112879
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid (CID 28701519) is 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)cc1.
What is the InChIKey of 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is XFWJEVPVMRIYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-3-25-13-7-4-11(5-8-13)16(21)20-18(26)19-14-10-12(17(22)23)6-9-15(14)24-2/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,26).
What are the key properties of 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 28701519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).