1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide

C11H20N2O3S — CID 80589147

IUPAC1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H20N2O3S/c1-13(6-8(14)7-16-2)10(15)11(9(12)17)4-3-5-11/h8,14H,3-7H2,1-2H3,(H2,12,17)
InChIKeyOICXCRODOGHNHE-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.09
Rot. Bonds6

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

1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide (PubChem CID 80589147) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide
PubChem CID80589147
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H20N2O3S/c1-13(6-8(14)7-16-2)10(15)11(9(12)17)4-3-5-11/h8,14H,3-7H2,1-2H3,(H2,12,17)
InChIKeyOICXCRODOGHNHE-UHFFFAOYSA-N
XLogP-0.09
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.09
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-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide (CID 80589147) is 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide is COCC(O)CN(C)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is OICXCRODOGHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-13(6-8(14)7-16-2)10(15)11(9(12)17)4-3-5-11/h8,14H,3-7H2,1-2H3,(H2,12,17).
What are the key properties of 1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-hydroxy-3-methoxypropyl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 260.36 g/mol, XLogP of -0.09, 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-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).