N-(3,3-difluorocyclobutyl)ethanethioamide

C6H9F2NS — CID 142576520

IUPACN-(3,3-difluorocyclobutyl)ethanethioamide
SMILESCC(=S)NC1CC(F)(F)C1
InChIInChI=1S/C6H9F2NS/c1-4(10)9-5-2-6(7,8)3-5/h5H,2-3H2,1H3,(H,9,10)
InChIKeySCLWQLVJFVKAOJ-UHFFFAOYSA-N
MW165.21 g/mol
LogP1.72
Rot. Bonds1

About N-(3,3-difluorocyclobutyl)ethanethioamide

N-(3,3-difluorocyclobutyl)ethanethioamide (PubChem CID 142576520) has the molecular formula C6H9F2NS and a molecular weight of 165.21 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)ethanethioamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)ethanethioamide
PubChem CID142576520
Molecular FormulaC6H9F2NS
Molecular Weight165.21 g/mol
Exact Mass165.04
IUPAC NameN-(3,3-difluorocyclobutyl)ethanethioamide
SMILESCC(=S)NC1CC(F)(F)C1
InChIInChI=1S/C6H9F2NS/c1-4(10)9-5-2-6(7,8)3-5/h5H,2-3H2,1H3,(H,9,10)
InChIKeySCLWQLVJFVKAOJ-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.72
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 N-(3,3-difluorocyclobutyl)ethanethioamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)ethanethioamide (CID 142576520) is N-(3,3-difluorocyclobutyl)ethanethioamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)ethanethioamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)ethanethioamide is CC(=S)NC1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)ethanethioamide?
The InChIKey is SCLWQLVJFVKAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NS/c1-4(10)9-5-2-6(7,8)3-5/h5H,2-3H2,1H3,(H,9,10).
What are the key properties of N-(3,3-difluorocyclobutyl)ethanethioamide?
N-(3,3-difluorocyclobutyl)ethanethioamide has a molecular weight of 165.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)ethanethioamide is sourced from PubChem (CID 142576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).