methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate

C13H14N4O2S — CID 727258

IUPACmethyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H14N4O2S/c1-8-7-11(17-16-8)15-13(20)14-10-5-3-9(4-6-10)12(18)19-2/h3-7H,1-2H3,(H3,14,15,16,17,20)
InChIKeyBKQVQJOWZOKNHX-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate

methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate (PubChem CID 727258) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate
PubChem CID727258
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Namemethyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H14N4O2S/c1-8-7-11(17-16-8)15-13(20)14-10-5-3-9(4-6-10)12(18)19-2/h3-7H,1-2H3,(H3,14,15,16,17,20)
InChIKeyBKQVQJOWZOKNHX-UHFFFAOYSA-N
XLogP2.31
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(5-methyl-1H-pyrazol-3-yl)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-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
CID 4013085
Benzoic acid, 4-[3-(5-cyclopropyl-2H-pyrazol-3-yl)-5-mercapto-[1,2,4]triazol-4-yl]-
CID 686819
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
CID 134142067
methyl 4-((5-methyl-1H-pyrazol-3-yl)amino)-3-nitrobenzoate
CID 91058859
methyl 4-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanamido)benzoate
CID 135885897
methyl 4-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)benzoate
CID 2973426
ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
CID 45600613
ethyl 4-[5-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoate
CID 58851394
Ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
CID 148900952
Ethane;methyl 4-[5-acetamido-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 153621060
Methyl 4-[5-acetamido-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 153621061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate (CID 727258) is methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1.
What is the InChIKey of methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate?
The InChIKey is BKQVQJOWZOKNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-7-11(17-16-8)15-13(20)14-10-5-3-9(4-6-10)12(18)19-2/h3-7H,1-2H3,(H3,14,15,16,17,20).
What are the key properties of methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate?
methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate has a molecular weight of 290.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 727258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).