N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide

C12H16FN3S — CID 90864428

IUPACN-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
SMILESC=CC(Cn1ccc(NC=S)n1)=C(F)CCC
InChIInChI=1S/C12H16FN3S/c1-3-5-11(13)10(4-2)8-16-7-6-12(15-16)14-9-17/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15,17)
InChIKeyDTUQANRKESGTLJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.46
Rot. Bonds7

About N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide

N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide (PubChem CID 90864428) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
PubChem CID90864428
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC NameN-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
SMILESC=CC(Cn1ccc(NC=S)n1)=C(F)CCC
InChIInChI=1S/C12H16FN3S/c1-3-5-11(13)10(4-2)8-16-7-6-12(15-16)14-9-17/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15,17)
InChIKeyDTUQANRKESGTLJ-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.46
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'}

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Related Compounds

1-(2-Ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
CID 90753693
N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
CID 91126387
N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
CID 91202199
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-amine
CID 67934717
1-[(3Z,5Z)-5-(aminomethylidene)hepta-1,3-dien-2-yl]pyrazol-3-amine
CID 89179239
1-[(3,3-Dimethylcyclohepta-1,4,6-trien-1-yl)methyl]pyrazol-3-amine;ethane
CID 144074895
1-(1-Ethylpyrazol-3-yl)-3-(2-methylpropyl)thiourea
CID 20177429
1-methyl-N-(6-methylhept-5-en-2-yl)pyrazol-3-amine
CID 115729376
1-[(3,3-Dimethylcyclohepta-1,4,6-trien-1-yl)methyl]pyrazol-3-amine
CID 144074896
1-(3,4-dimethylpent-3-en-1-yl)-1H-pyrazol-3-amine
CID 165472300

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide?
The IUPAC name of N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide (CID 90864428) is N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide.
What is the SMILES notation for N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide?
The canonical SMILES for N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide is C=CC(Cn1ccc(NC=S)n1)=C(F)CCC.
What is the InChIKey of N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide?
The InChIKey is DTUQANRKESGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c1-3-5-11(13)10(4-2)8-16-7-6-12(15-16)14-9-17/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15,17).
What are the key properties of N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide?
N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide has a molecular weight of 253.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide is sourced from PubChem (CID 90864428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).