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

C15H20F2N2S — CID 107935188

IUPAC2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
SMILESCCCC1CCCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C15H20F2N2S/c1-2-5-10-6-3-4-9-19(10)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20)
InChIKeyBJRMAFHUAZYLTP-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.76
Rot. Bonds4

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

2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 107935188) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
PubChem CID107935188
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
SMILESCCCC1CCCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C15H20F2N2S/c1-2-5-10-6-3-4-9-19(10)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20)
InChIKeyBJRMAFHUAZYLTP-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.76
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-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 107536563
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
CID 107535065
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
3-(2-propylpiperidin-1-yl)pyrazine-2-carbothioamide
CID 83055369
(1S)-1-[5-fluoro-2-(2-propylpiperidin-1-yl)phenyl]ethanol
CID 83056372
5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 62493326
2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
CID 107935290
1-[4-(bromomethyl)-2-fluorophenyl]-2-propylpiperidine
CID 107084939

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide (CID 107935188) is 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide is CCCC1CCCCN1c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is BJRMAFHUAZYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-2-5-10-6-3-4-9-19(10)12-8-7-11(15(18)20)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H2,18,20).
What are the key properties of 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide?
2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).