2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide

C13H16F2N2S — CID 114017796

IUPAC2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C13H16F2N2S/c1-8-3-2-6-17(7-8)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18)
InChIKeyJUVYFUARWBOBSF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.84
Rot. Bonds2

About 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide

2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 114017796) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID114017796
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN(c2ccc(C(N)=S)c(F)c2F)C1
InChIInChI=1S/C13H16F2N2S/c1-8-3-2-6-17(7-8)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18)
InChIKeyJUVYFUARWBOBSF-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.84
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

2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide
CID 114288015
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide (CID 114017796) is 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide is CC1CCCN(c2ccc(C(N)=S)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is JUVYFUARWBOBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-8-3-2-6-17(7-8)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,18).
What are the key properties of 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide?
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 270.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114017796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).