N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide

C12H13ClFN3S — CID 91202199

IUPACN-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
SMILESC=C(C)C(F)=C(Cn1ccc(NC=S)n1)C(=C)Cl
InChIInChI=1S/C12H13ClFN3S/c1-8(2)12(14)10(9(3)13)6-17-5-4-11(16-17)15-7-18/h4-5,7H,1,3,6H2,2H3,(H,15,16,18)
InChIKeyVWYDQXKNYTVFAI-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.80
Rot. Bonds6

About N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide

N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide (PubChem CID 91202199) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
PubChem CID91202199
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC NameN-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
SMILESC=C(C)C(F)=C(Cn1ccc(NC=S)n1)C(=C)Cl
InChIInChI=1S/C12H13ClFN3S/c1-8(2)12(14)10(9(3)13)6-17-5-4-11(16-17)15-7-18/h4-5,7H,1,3,6H2,2H3,(H,15,16,18)
InChIKeyVWYDQXKNYTVFAI-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide 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

N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
CID 90864428
N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
CID 91126387
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
N-[1-(3-chloro-2-ethenylbut-2-enyl)pyrazol-3-yl]thiohydroxylamine
CID 90861272

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide?
The IUPAC name of N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide (CID 91202199) is N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide.
What is the SMILES notation for N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide?
The canonical SMILES for N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide is C=C(C)C(F)=C(Cn1ccc(NC=S)n1)C(=C)Cl.
What is the InChIKey of N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide?
The InChIKey is VWYDQXKNYTVFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-8(2)12(14)10(9(3)13)6-17-5-4-11(16-17)15-7-18/h4-5,7H,1,3,6H2,2H3,(H,15,16,18).
What are the key properties of N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide?
N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide has a molecular weight of 285.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide is sourced from PubChem (CID 91202199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).