1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide

C12H22N2O3S — CID 114242516

IUPAC1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)CCOCCO)(C(N)=S)C1
InChIInChI=1S/C12H22N2O3S/c1-9-7-12(8-9,10(13)18)11(16)14(2)3-5-17-6-4-15/h9,15H,3-8H2,1-2H3,(H2,13,18)
InChIKeyFLTQGYADKOYZQR-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.16
Rot. Bonds7

About 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide

1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 114242516) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID114242516
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(C)CCOCCO)(C(N)=S)C1
InChIInChI=1S/C12H22N2O3S/c1-9-7-12(8-9,10(13)18)11(16)14(2)3-5-17-6-4-15/h9,15H,3-8H2,1-2H3,(H2,13,18)
InChIKeyFLTQGYADKOYZQR-UHFFFAOYSA-N
XLogP0.16
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 107479776
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 113964325
2-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-propylpentanamide
CID 61857684
2-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide
CID 61857880
1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80588873
1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80588931
1-carbamothioyl-N-(2-methoxyethyl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80588932
1-carbamothioyl-N-(2-methoxyethyl)-N-methylcyclobutane-1-carboxamide
CID 80588933
1-carbamothioyl-N-(2-methoxyethyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80588955
1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide
CID 80589022
1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589146
1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide
CID 80589147

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide (CID 114242516) is 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide is CC1CC(C(=O)N(C)CCOCCO)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is FLTQGYADKOYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-7-12(8-9,10(13)18)11(16)14(2)3-5-17-6-4-15/h9,15H,3-8H2,1-2H3,(H2,13,18).
What are the key properties of 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 114242516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).