N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide

C11H20F2N2O2S — CID 75631618

IUPACN-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C11H20F2N2O2S/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18)
InChIKeyIQRQGBLPMUDDBH-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.58
Rot. Bonds4

About N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide

N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide (PubChem CID 75631618) has the molecular formula C11H20F2N2O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide
PubChem CID75631618
Molecular FormulaC11H20F2N2O2S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC NameN-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C11H20F2N2O2S/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18)
InChIKeyIQRQGBLPMUDDBH-UHFFFAOYSA-N
XLogP0.58
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide?
The IUPAC name of N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide (CID 75631618) is N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide is CCCCNC(=S)N1CC(O)C(O)C(C(F)F)C1.
What is the InChIKey of N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide?
The InChIKey is IQRQGBLPMUDDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2S/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18).
What are the key properties of N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide?
N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide has a molecular weight of 282.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 75631618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).