2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C15H21FN2S — CID 107115694

IUPAC2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C15H21FN2S/c1-10(2)11-6-7-18(8-11)9-12-4-3-5-13(14(12)16)15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H2,17,19)
InChIKeyQTCQRWJARVYJFK-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.94
Rot. Bonds4

About 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 107115694) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID107115694
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C15H21FN2S/c1-10(2)11-6-7-18(8-11)9-12-4-3-5-13(14(12)16)15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H2,17,19)
InChIKeyQTCQRWJARVYJFK-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-hydroxy-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 107117406
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
2-fluoro-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417882
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 107115694) is 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CC(C)C1CCN(Cc2cccc(C(N)=S)c2F)C1.
What is the InChIKey of 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is QTCQRWJARVYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-10(2)11-6-7-18(8-11)9-12-4-3-5-13(14(12)16)15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H2,17,19).
What are the key properties of 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).