4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide

C12H11ClFN5OS — CID 970179

IUPAC4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C12H11ClFN5OS/c1-19-10(11(15)20)9(5-16-19)18-12(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,15,20)(H2,17,18,21)
InChIKeyJTADWBKQBQEGNU-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.12
Rot. Bonds3

About 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide

4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide (PubChem CID 970179) has the molecular formula C12H11ClFN5OS and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide
PubChem CID970179
Molecular FormulaC12H11ClFN5OS
Molecular Weight327.77 g/mol
Exact Mass327.04
IUPAC Name4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O
InChIInChI=1S/C12H11ClFN5OS/c1-19-10(11(15)20)9(5-16-19)18-12(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,15,20)(H2,17,18,21)
InChIKeyJTADWBKQBQEGNU-UHFFFAOYSA-N
XLogP2.12
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide (CID 970179) is 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(N)=O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is JTADWBKQBQEGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5OS/c1-19-10(11(15)20)9(5-16-19)18-12(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,15,20)(H2,17,18,21).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide?
4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 970179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).