2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide

C13H17FN2S — CID 84758146

IUPAC2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide
SMILESCc1cc(C(C(N)=S)N2CCCC2)ccc1F
InChIInChI=1S/C13H17FN2S/c1-9-8-10(4-5-11(9)14)12(13(15)17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H2,15,17)
InChIKeyFUJSDHGKESQPOG-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.56
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide

2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide (PubChem CID 84758146) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide
PubChem CID84758146
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide
SMILESCc1cc(C(C(N)=S)N2CCCC2)ccc1F
InChIInChI=1S/C13H17FN2S/c1-9-8-10(4-5-11(9)14)12(13(15)17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H2,15,17)
InChIKeyFUJSDHGKESQPOG-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide (CID 84758146) is 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide is Cc1cc(C(C(N)=S)N2CCCC2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide?
The InChIKey is FUJSDHGKESQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-9-8-10(4-5-11(9)14)12(13(15)17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H2,15,17).
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide?
2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide has a molecular weight of 252.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide is sourced from PubChem (CID 84758146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).