3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide

C13H26N2OS — CID 64747898

IUPAC3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CCC(C)CC1
InChIInChI=1S/C13H26N2OS/c1-11-3-5-12(6-4-11)15(9-10-16-2)8-7-13(14)17/h11-12H,3-10H2,1-2H3,(H2,14,17)
InChIKeyYJGMUKXKJNRPOI-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.19
Rot. Bonds7

About 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide

3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide (PubChem CID 64747898) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide
PubChem CID64747898
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CCC(C)CC1
InChIInChI=1S/C13H26N2OS/c1-11-3-5-12(6-4-11)15(9-10-16-2)8-7-13(14)17/h11-12H,3-10H2,1-2H3,(H2,14,17)
InChIKeyYJGMUKXKJNRPOI-UHFFFAOYSA-N
XLogP2.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.19
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 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide (CID 64747898) is 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide is COCCN(CCC(N)=S)C1CCC(C)CC1.
What is the InChIKey of 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide?
The InChIKey is YJGMUKXKJNRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11-3-5-12(6-4-11)15(9-10-16-2)8-7-13(14)17/h11-12H,3-10H2,1-2H3,(H2,14,17).
What are the key properties of 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide?
3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide has a molecular weight of 258.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(4-methylcyclohexyl)amino]propanethioamide is sourced from PubChem (CID 64747898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).