1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide

C11H20N2O2S2 — CID 113494787

IUPAC1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide
SMILESCCS(=O)CCNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H20N2O2S2/c1-3-17(15)5-4-13-10(14)11(9(12)16)6-8(2)7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyAIIWZGQJZJKJFX-UHFFFAOYSA-N
MW276.43 g/mol
LogP0.57
Rot. Bonds6

About 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 113494787) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide
PubChem CID113494787
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide
SMILESCCS(=O)CCNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H20N2O2S2/c1-3-17(15)5-4-13-10(14)11(9(12)16)6-8(2)7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyAIIWZGQJZJKJFX-UHFFFAOYSA-N
XLogP0.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 50.57
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-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide (CID 113494787) is 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide is CCS(=O)CCNC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is AIIWZGQJZJKJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-3-17(15)5-4-13-10(14)11(9(12)16)6-8(2)7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 276.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 113494787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).