3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide

C14H28N2OS — CID 64740555

IUPAC3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-4-5-13(10-12(11)2)16(8-9-17-3)7-6-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18)
InChIKeyXQXPFDWQDDEPCS-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.44
Rot. Bonds7

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

3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (PubChem CID 64740555) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
PubChem CID64740555
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-4-5-13(10-12(11)2)16(8-9-17-3)7-6-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18)
InChIKeyXQXPFDWQDDEPCS-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

CID 88058005
CID 88058005
CID 55252378
CID 55252378
CID 64256480
CID 64256480
CID 64256481
CID 64256481
CID 64257453
CID 64257453
CID 64736112
CID 64736112
CID 64737954
CID 64737954
CID 64747898
CID 64747898
CID 64747899
CID 64747899
CID 64748089
CID 64748089
CID 65880940
CID 65880940
CID 65883078
CID 65883078

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide (CID 64740555) is 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)C1CCC(C)C(C)C1.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is XQXPFDWQDDEPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11-4-5-13(10-12(11)2)16(8-9-17-3)7-6-14(15)18/h11-13H,4-10H2,1-3H3,(H2,15,18).
What are the key properties of 3-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide?
3-[(3,4-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-[(3,4-dimethylcyclohexyl)-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 64740555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).