3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid

C19H20N2O6S — CID 28688499

IUPAC3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H20N2O6S/c1-10-7-11(18(23)24)5-6-13(10)20-19(28)21-17(22)12-8-14(25-2)16(27-4)15(9-12)26-3/h5-9H,1-4H3,(H,23,24)(H2,20,21,22,28)
InChIKeyTYLYISAGBMCGDW-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.85
Rot. Bonds6

About 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid

3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688499) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688499
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H20N2O6S/c1-10-7-11(18(23)24)5-6-13(10)20-19(28)21-17(22)12-8-14(25-2)16(27-4)15(9-12)26-3/h5-9H,1-4H3,(H,23,24)(H2,20,21,22,28)
InChIKeyTYLYISAGBMCGDW-UHFFFAOYSA-N
XLogP2.85
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid (CID 28688499) is 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid is COc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is TYLYISAGBMCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-10-7-11(18(23)24)5-6-13(10)20-19(28)21-17(22)12-8-14(25-2)16(27-4)15(9-12)26-3/h5-9H,1-4H3,(H,23,24)(H2,20,21,22,28).
What are the key properties of 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid?
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 404.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).