1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C15H11ClF3N5OS2 — CID 10203192

IUPAC1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCNC1=S)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14(27)23-6-5-20-13(23)26/h1-4,7H,5-6H2,(H,20,26)(H,22,25,27)
InChIKeyMGAIRLWXIHFRLZ-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.75
Rot. Bonds2

About 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10203192) has the molecular formula C15H11ClF3N5OS2 and a molecular weight of 433.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10203192
Molecular FormulaC15H11ClF3N5OS2
Molecular Weight433.87 g/mol
Exact Mass433.00
IUPAC Name1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC(=S)N1CCNC1=S)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14(27)23-6-5-20-13(23)26/h1-4,7H,5-6H2,(H,20,26)(H,22,25,27)
InChIKeyMGAIRLWXIHFRLZ-UHFFFAOYSA-N
XLogP2.75
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 10203192) is 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NC(=S)N1CCNC1=S)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MGAIRLWXIHFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5OS2/c16-8-1-3-9(4-2-8)24-11(15(17,18)19)10(7-21-24)12(25)22-14(27)23-6-5-20-13(23)26/h1-4,7H,5-6H2,(H,20,26)(H,22,25,27).
What are the key properties of 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-sulfanylideneimidazolidine-1-carbothioyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10203192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).