3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

C15H20F2N2S — CID 103495699

IUPAC3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2c(F)cc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H20F2N2S/c1-9(2)10-3-5-19(6-4-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,20)
InChIKeyIMGDHBDXKRYRIV-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.47
Rot. Bonds3

About 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 103495699) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
PubChem CID103495699
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2c(F)cc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H20F2N2S/c1-9(2)10-3-5-19(6-4-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,20)
InChIKeyIMGDHBDXKRYRIV-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.47
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

3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 81286345
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
CID 81286105
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propan-2-ylpiperidine
CID 107085562
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
CID 114767724
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (CID 103495699) is 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is CC(C)C1CCN(c2c(F)cc(C(N)=S)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is IMGDHBDXKRYRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-9(2)10-3-5-19(6-4-10)14-12(16)7-11(15(18)20)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,20).
What are the key properties of 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103495699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).