methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate

C14H13ClN4O3S — CID 1105438

IUPACmethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIInChI=1S/C14H13ClN4O3S/c1-19-11(10(15)7-16-19)12(20)18-14(23)17-9-5-3-8(4-6-9)13(21)22-2/h3-7H,1-2H3,(H2,17,18,20,23)
InChIKeyPTDQBEDISDZCLM-UHFFFAOYSA-N
MW352.80 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate

methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate (PubChem CID 1105438) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate
PubChem CID1105438
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Namemethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIInChI=1S/C14H13ClN4O3S/c1-19-11(10(15)7-16-19)12(20)18-14(23)17-9-5-3-8(4-6-9)13(21)22-2/h3-7H,1-2H3,(H2,17,18,20,23)
InChIKeyPTDQBEDISDZCLM-UHFFFAOYSA-N
XLogP1.99
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 973643
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-1-methylpyrazole-5-carboxamide
CID 131940972
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780
4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide
CID 3117880
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate (CID 1105438) is methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1.
What is the InChIKey of methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate?
The InChIKey is PTDQBEDISDZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-19-11(10(15)7-16-19)12(20)18-14(23)17-9-5-3-8(4-6-9)13(21)22-2/h3-7H,1-2H3,(H2,17,18,20,23).
What are the key properties of methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate?
methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate has a molecular weight of 352.80 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1105438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).