1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide

C11H15F3N2OS — CID 80591148

IUPAC1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H15F3N2OS/c12-11(13,14)7-2-1-5-16(6-7)9(17)10(3-4-10)8(15)18/h7H,1-6H2,(H2,15,18)
InChIKeyRRKWOEHMXSGKHM-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.85
Rot. Bonds2

About 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide

1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide (PubChem CID 80591148) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
PubChem CID80591148
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H15F3N2OS/c12-11(13,14)7-2-1-5-16(6-7)9(17)10(3-4-10)8(15)18/h7H,1-6H2,(H2,15,18)
InChIKeyRRKWOEHMXSGKHM-UHFFFAOYSA-N
XLogP1.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The IUPAC name of 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide (CID 80591148) is 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The canonical SMILES for 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide is NC(=S)C1(C(=O)N2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The InChIKey is RRKWOEHMXSGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c12-11(13,14)7-2-1-5-16(6-7)9(17)10(3-4-10)8(15)18/h7H,1-6H2,(H2,15,18).
What are the key properties of 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide has a molecular weight of 280.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide is sourced from PubChem (CID 80591148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).