1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide

C12H22N2O3S — CID 80589146

IUPAC1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2O3S/c1-8-4-12(5-8,10(13)18)11(16)14(2)6-9(15)7-17-3/h8-9,15H,4-7H2,1-3H3,(H2,13,18)
InChIKeyQXKVKRGHSATQDB-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.15
Rot. Bonds6

About 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 80589146) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID80589146
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C12H22N2O3S/c1-8-4-12(5-8,10(13)18)11(16)14(2)6-9(15)7-17-3/h8-9,15H,4-7H2,1-3H3,(H2,13,18)
InChIKeyQXKVKRGHSATQDB-UHFFFAOYSA-N
XLogP0.15
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide (CID 80589146) is 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide is COCC(O)CN(C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is QXKVKRGHSATQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8-4-12(5-8,10(13)18)11(16)14(2)6-9(15)7-17-3/h8-9,15H,4-7H2,1-3H3,(H2,13,18).
What are the key properties of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).