1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide

C9H14F2N2OS — CID 115407189

IUPAC1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC(F)F)(C(N)=S)C1
InChIInChI=1S/C9H14F2N2OS/c1-5-2-9(3-5,7(12)15)8(14)13-4-6(10)11/h5-6H,2-4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyKLSCOKUXIZEUKL-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.07
Rot. Bonds4

About 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 115407189) has the molecular formula C9H14F2N2OS and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide
PubChem CID115407189
Molecular FormulaC9H14F2N2OS
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC(F)F)(C(N)=S)C1
InChIInChI=1S/C9H14F2N2OS/c1-5-2-9(3-5,7(12)15)8(14)13-4-6(10)11/h5-6H,2-4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyKLSCOKUXIZEUKL-UHFFFAOYSA-N
XLogP1.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide (CID 115407189) is 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCC(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is KLSCOKUXIZEUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2OS/c1-5-2-9(3-5,7(12)15)8(14)13-4-6(10)11/h5-6H,2-4H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of 1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,2-difluoroethyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 236.29 g/mol, XLogP of 1.07, 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)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 115407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).