3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide

C8H14F2N2S — CID 131041967

IUPAC3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(F)(F)C1
InChIInChI=1S/C8H14F2N2S/c1-6(2)11-7(13)12-4-3-8(9,10)5-12/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyNVCYSIFFWKLVOO-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.61
Rot. Bonds1

About 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide

3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide (PubChem CID 131041967) has the molecular formula C8H14F2N2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide
PubChem CID131041967
Molecular FormulaC8H14F2N2S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(F)(F)C1
InChIInChI=1S/C8H14F2N2S/c1-6(2)11-7(13)12-4-3-8(9,10)5-12/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyNVCYSIFFWKLVOO-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide (CID 131041967) is 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide is CC(C)NC(=S)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is NVCYSIFFWKLVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2S/c1-6(2)11-7(13)12-4-3-8(9,10)5-12/h6H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide?
3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 208.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 131041967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).