1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C11H17F3N2OS — CID 80588968

IUPAC1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H17F3N2OS/c1-7(2)16(6-11(12,13)14)9(17)10(8(15)18)4-3-5-10/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyWKEBQERPUKJYNL-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.24
Rot. Bonds4

About 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 80588968) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID80588968
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H17F3N2OS/c1-7(2)16(6-11(12,13)14)9(17)10(8(15)18)4-3-5-10/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyWKEBQERPUKJYNL-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
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-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 80588968) is 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is CC(C)N(CC(F)(F)F)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is WKEBQERPUKJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-7(2)16(6-11(12,13)14)9(17)10(8(15)18)4-3-5-10/h7H,3-6H2,1-2H3,(H2,15,18).
What are the key properties of 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 282.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80588968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).