1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide

C13H24N2O2S — CID 80588955

IUPAC1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
SMILESCOCCN(CC(C)C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H24N2O2S/c1-10(2)9-15(7-8-17-3)12(16)13(11(14)18)5-4-6-13/h10H,4-9H2,1-3H3,(H2,14,18)
InChIKeyGCRQTARCAAEHIT-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.57
Rot. Bonds7

About 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide (PubChem CID 80588955) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
PubChem CID80588955
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
SMILESCOCCN(CC(C)C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H24N2O2S/c1-10(2)9-15(7-8-17-3)12(16)13(11(14)18)5-4-6-13/h10H,4-9H2,1-3H3,(H2,14,18)
InChIKeyGCRQTARCAAEHIT-UHFFFAOYSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide (CID 80588955) is 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide is COCCN(CC(C)C)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide?
The InChIKey is GCRQTARCAAEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-10(2)9-15(7-8-17-3)12(16)13(11(14)18)5-4-6-13/h10H,4-9H2,1-3H3,(H2,14,18).
What are the key properties of 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).