1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide

C10H15F3N2OS2 — CID 106428800

IUPAC1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCSC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C10H15F3N2OS2/c1-6-4-9(5-6,7(14)17)8(16)15-2-3-18-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyOVKSMIGBYREDNO-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.06
Rot. Bonds5

About 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide (PubChem CID 106428800) has the molecular formula C10H15F3N2OS2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
PubChem CID106428800
Molecular FormulaC10H15F3N2OS2
Molecular Weight300.37 g/mol
Exact Mass300.06
IUPAC Name1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCSC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C10H15F3N2OS2/c1-6-4-9(5-6,7(14)17)8(16)15-2-3-18-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyOVKSMIGBYREDNO-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide (CID 106428800) is 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide is CC1CC(C(=O)NCCSC(F)(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is OVKSMIGBYREDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS2/c1-6-4-9(5-6,7(14)17)8(16)15-2-3-18-10(11,12)13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 300.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 106428800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).