5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid

C14H12N2O5S — CID 28687597

IUPAC5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=S)NC(=O)c2ccco2)cc(C(=O)O)c1O
InChIInChI=1S/C14H12N2O5S/c1-7-5-8(6-9(11(7)17)13(19)20)15-14(22)16-12(18)10-3-2-4-21-10/h2-6,17H,1H3,(H,19,20)(H2,15,16,18,22)
InChIKeyZQBCPRCSILOPFR-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.12
Rot. Bonds3

About 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid

5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid (PubChem CID 28687597) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
PubChem CID28687597
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=S)NC(=O)c2ccco2)cc(C(=O)O)c1O
InChIInChI=1S/C14H12N2O5S/c1-7-5-8(6-9(11(7)17)13(19)20)15-14(22)16-12(18)10-3-2-4-21-10/h2-6,17H,1H3,(H,19,20)(H2,15,16,18,22)
InChIKeyZQBCPRCSILOPFR-UHFFFAOYSA-N
XLogP2.12
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
CID 28687761
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 91674602
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553
5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
CID 91687007
N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57305477
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid (CID 28687597) is 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid is Cc1cc(NC(=S)NC(=O)c2ccco2)cc(C(=O)O)c1O.
What is the InChIKey of 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
The InChIKey is ZQBCPRCSILOPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-7-5-8(6-9(11(7)17)13(19)20)15-14(22)16-12(18)10-3-2-4-21-10/h2-6,17H,1H3,(H,19,20)(H2,15,16,18,22).
What are the key properties of 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid?
5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid has a molecular weight of 320.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28687597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).