N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide

C14H15FN4OS — CID 66129104

IUPACN-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H15FN4OS/c1-3-19-12(6-8(2)18-19)14(20)17-9-4-5-11(15)10(7-9)13(16)21/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyXOUATFZIGUYQEU-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.24
Rot. Bonds4

About N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide

N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 66129104) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID66129104
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H15FN4OS/c1-3-19-12(6-8(2)18-19)14(20)17-9-4-5-11(15)10(7-9)13(16)21/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyXOUATFZIGUYQEU-UHFFFAOYSA-N
XLogP2.24
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
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 N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide (CID 66129104) is N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is XOUATFZIGUYQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-3-19-12(6-8(2)18-19)14(20)17-9-4-5-11(15)10(7-9)13(16)21/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66129104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).