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

C11H17F3N2O2S — CID 107479776

IUPAC1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)CC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C11H17F3N2O2S/c1-7-4-10(5-7,8(15)19)9(18)16(2-3-17)6-11(12,13)14/h7,17H,2-6H2,1H3,(H2,15,19)
InChIKeyZKNMKWDPSBXWBP-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.07
Rot. Bonds5

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

1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 107479776) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID107479776
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)CC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C11H17F3N2O2S/c1-7-4-10(5-7,8(15)19)9(18)16(2-3-17)6-11(12,13)14/h7,17H,2-6H2,1H3,(H2,15,19)
InChIKeyZKNMKWDPSBXWBP-UHFFFAOYSA-N
XLogP1.07
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 107479776) is 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is CC1CC(C(=O)N(CCO)CC(F)(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is ZKNMKWDPSBXWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-7-4-10(5-7,8(15)19)9(18)16(2-3-17)6-11(12,13)14/h7,17H,2-6H2,1H3,(H2,15,19).
What are the key properties of 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 107479776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).