1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C11H17F3N2OS — CID 80589060

IUPAC1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H17F3N2OS/c1-3-16(6-11(12,13)14)9(17)10(8(15)18)4-7(2)5-10/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyHFPCNOASLFBLQY-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.10
Rot. Bonds4

About 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 80589060) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID80589060
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H17F3N2OS/c1-3-16(6-11(12,13)14)9(17)10(8(15)18)4-7(2)5-10/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyHFPCNOASLFBLQY-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711
1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-amino-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 64552541
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 107479789
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
1-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 107479788
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 80589160
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
1-carbamothioyl-N-(1-ethylpiperidin-4-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80588964
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 80589060) is 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is CCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is HFPCNOASLFBLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-3-16(6-11(12,13)14)9(17)10(8(15)18)4-7(2)5-10/h7H,3-6H2,1-2H3,(H2,15,18).
What are the key properties of 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 282.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).