5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C13H17FN2S — CID 55171746

IUPAC5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2ccc(F)cc2C(N)=S)C1
InChIInChI=1S/C13H17FN2S/c1-9-4-5-16(7-9)8-10-2-3-11(14)6-12(10)13(15)17/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyQMFJLPDEAHVLAY-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.30
Rot. Bonds3

About 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 55171746) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID55171746
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2ccc(F)cc2C(N)=S)C1
InChIInChI=1S/C13H17FN2S/c1-9-4-5-16(7-9)8-10-2-3-11(14)6-12(10)13(15)17/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyQMFJLPDEAHVLAY-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 55171746) is 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CC1CCN(Cc2ccc(F)cc2C(N)=S)C1.
What is the InChIKey of 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is QMFJLPDEAHVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-9-4-5-16(7-9)8-10-2-3-11(14)6-12(10)13(15)17/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 55171746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).