3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide

C14H28N2OS — CID 64736112

IUPAC3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CC(C)CC(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-8-12(2)10-13(9-11)16(6-7-17-3)5-4-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18)
InChIKeyRISKVVLQGVIEHF-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.44
Rot. Bonds7

About 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide

3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (PubChem CID 64736112) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
PubChem CID64736112
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CC(C)CC(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-8-12(2)10-13(9-11)16(6-7-17-3)5-4-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18)
InChIKeyRISKVVLQGVIEHF-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylpropyl)-3-morpholin-4-ylhexanedithioamide
CID 88056799
3-Methyl-6-morpholin-4-ylnonanedithioamide
CID 88056801
5-Methyl-3-morpholin-4-yloctanedithioamide
CID 88058005
3-[(2-Ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
CID 55252378
2-[[Ethyl(2-methoxyethyl)amino]methyl]-4-methylcyclohexan-1-amine
CID 62609477
2-[[Ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methylcyclohexan-1-amine
CID 62609792
2-[[1-Methoxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexan-1-amine
CID 62609799
2-[[2-Methoxyethyl(methyl)amino]methyl]-4-methylcyclohexan-1-amine
CID 62610890
3-[2-Ethylhexyl(2-methoxyethyl)amino]propanethioamide
CID 63285359
3-[(3-Ethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
CID 64256480
3-[2-Methoxyethyl-(3-methylcyclohexyl)amino]propanethioamide
CID 64256481
N'-(2-methoxyethyl)-N'-(3-methylcyclohexyl)propane-1,3-diamine
CID 64257272

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (CID 64736112) is 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)C1CC(C)CC(C)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is RISKVVLQGVIEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11-8-12(2)10-13(9-11)16(6-7-17-3)5-4-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18).
What are the key properties of 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 272.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 64736112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).