methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate

C15H14N2O3S — CID 726319

IUPACmethyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-14(19)10-2-4-11(5-3-10)16-15(21)17-12-6-8-13(18)9-7-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyGHAGEDPJJVVFKL-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.99
Rot. Bonds3

About methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate

methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate (PubChem CID 726319) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate
PubChem CID726319
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-14(19)10-2-4-11(5-3-10)16-15(21)17-12-6-8-13(18)9-7-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyGHAGEDPJJVVFKL-UHFFFAOYSA-N
XLogP2.99
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate 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

Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-Thioureidobenzoic acid
CID 736216
Ethyl 4-({[4-(sulfamoyloxy)phenyl]carbamoyl}amino)benzoate
CID 70692550
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
4-(3-Cinnamoyl-2-thioureido)benzoic acid
CID 960740
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
Methyl 4-[(anilinocarbonothioyl)amino]benzoate
CID 872463
Methyl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43321585
4-(3-Benzyl-thioureido)-benzoic acid
CID 781886
2-Hydroxy-4-[[(phenylamino)thioxomethyl]amino]benzoic acid
CID 670881
N-(((4-Hydroxyphenyl)amino)thioxomethyl)benzamide
CID 882379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate (CID 726319) is methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate?
The InChIKey is GHAGEDPJJVVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-14(19)10-2-4-11(5-3-10)16-15(21)17-12-6-8-13(18)9-7-12/h2-9,18H,1H3,(H2,16,17,21).
What are the key properties of methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate?
methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate has a molecular weight of 302.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxyphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 726319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).