4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid

C17H16N2O6S — CID 28688479

IUPAC4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(O)c2)cc1OC
InChIInChI=1S/C17H16N2O6S/c1-24-13-6-3-9(7-14(13)25-2)15(21)19-17(26)18-10-4-5-11(16(22)23)12(20)8-10/h3-8,20H,1-2H3,(H,22,23)(H2,18,19,21,26)
InChIKeyQTHHAQPZKAEKSW-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.23
Rot. Bonds5

About 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid

4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid (PubChem CID 28688479) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
PubChem CID28688479
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(O)c2)cc1OC
InChIInChI=1S/C17H16N2O6S/c1-24-13-6-3-9(7-14(13)25-2)15(21)19-17(26)18-10-4-5-11(16(22)23)12(20)8-10/h3-8,20H,1-2H3,(H,22,23)(H2,18,19,21,26)
InChIKeyQTHHAQPZKAEKSW-UHFFFAOYSA-N
XLogP2.23
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688469
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid (CID 28688479) is 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid is COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(O)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid?
The InChIKey is QTHHAQPZKAEKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-24-13-6-3-9(7-14(13)25-2)15(21)19-17(26)18-10-4-5-11(16(22)23)12(20)8-10/h3-8,20H,1-2H3,(H,22,23)(H2,18,19,21,26).
What are the key properties of 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid?
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid has a molecular weight of 376.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 28688479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).