2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

C13H17FN2OS — CID 114012068

IUPAC2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCC2CO)ccc1F
InChIInChI=1S/C13H17FN2OS/c14-12-4-3-9(6-11(12)13(15)18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyQCFCVLBTPGWDQR-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.42
Rot. Bonds4

About 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 114012068) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID114012068
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCC2CO)ccc1F
InChIInChI=1S/C13H17FN2OS/c14-12-4-3-9(6-11(12)13(15)18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyQCFCVLBTPGWDQR-UHFFFAOYSA-N
XLogP1.42
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 107879282
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[(3-amino-4-chlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407185
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 107115714
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879237

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 114012068) is 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cc(CN2CCCC2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is QCFCVLBTPGWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-12-4-3-9(6-11(12)13(15)18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2,(H2,15,18).
What are the key properties of 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 114012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).