1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide

C10H15F3N2OS — CID 80591455

IUPAC1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C10H15F3N2OS/c1-6-4-9(5-6,7(14)17)8(16)15-3-2-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyAVYLXEHJXCNNTR-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.76
Rot. Bonds4

About 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide (PubChem CID 80591455) has the molecular formula C10H15F3N2OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
PubChem CID80591455
Molecular FormulaC10H15F3N2OS
Molecular Weight268.30 g/mol
Exact Mass268.09
IUPAC Name1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C10H15F3N2OS/c1-6-4-9(5-6,7(14)17)8(16)15-3-2-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyAVYLXEHJXCNNTR-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 114162224
1-carbamothioyl-3-methyl-N-(2,2,3,3-tetrafluoropropyl)cyclobutane-1-carboxamide
CID 106292820
1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide
CID 113494787
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232
1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80589204
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-carbamothioyl-3-methyl-N-(3-morpholin-4-ylpropyl)cyclobutane-1-carboxamide
CID 80592759
1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
CID 106329041
N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 104874018
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80589627

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide (CID 80591455) is 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCCC(F)(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide?
The InChIKey is AVYLXEHJXCNNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS/c1-6-4-9(5-6,7(14)17)8(16)15-3-2-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide has a molecular weight of 268.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80591455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).