1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide

C13H24N2O2S — CID 81056700

IUPAC1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)CCOC(C)C)(C(N)=S)C1
InChIInChI=1S/C13H24N2O2S/c1-9(2)17-6-5-15(4)12(16)13(11(14)18)7-10(3)8-13/h9-10H,5-8H2,1-4H3,(H2,14,18)
InChIKeyKLQIQCWTDQVHAU-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.57
Rot. Bonds6

About 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide (PubChem CID 81056700) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
PubChem CID81056700
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)CCOC(C)C)(C(N)=S)C1
InChIInChI=1S/C13H24N2O2S/c1-9(2)17-6-5-15(4)12(16)13(11(14)18)7-10(3)8-13/h9-10H,5-8H2,1-4H3,(H2,14,18)
InChIKeyKLQIQCWTDQVHAU-UHFFFAOYSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide (CID 81056700) is 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide is CC1CC(C(=O)N(C)CCOC(C)C)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide?
The InChIKey is KLQIQCWTDQVHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-9(2)17-6-5-15(4)12(16)13(11(14)18)7-10(3)8-13/h9-10H,5-8H2,1-4H3,(H2,14,18).
What are the key properties of 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N,3-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 81056700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).