1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide

C8H12F2N2OS — CID 115407184

IUPAC1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)F)CCC1
InChIInChI=1S/C8H12F2N2OS/c9-5(10)4-12-7(13)8(6(11)14)2-1-3-8/h5H,1-4H2,(H2,11,14)(H,12,13)
InChIKeyXQCVKYAGQXLWEM-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.82
Rot. Bonds4

About 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide (PubChem CID 115407184) has the molecular formula C8H12F2N2OS and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide
PubChem CID115407184
Molecular FormulaC8H12F2N2OS
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)F)CCC1
InChIInChI=1S/C8H12F2N2OS/c9-5(10)4-12-7(13)8(6(11)14)2-1-3-8/h5H,1-4H2,(H2,11,14)(H,12,13)
InChIKeyXQCVKYAGQXLWEM-UHFFFAOYSA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
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-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide (CID 115407184) is 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCC(F)F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is XQCVKYAGQXLWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2OS/c9-5(10)4-12-7(13)8(6(11)14)2-1-3-8/h5H,1-4H2,(H2,11,14)(H,12,13).
What are the key properties of 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 222.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-difluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115407184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).