3-[(4-ethylcyclohexyl)-methylamino]propanethioamide

C12H24N2S — CID 61450716

IUPAC3-[(4-ethylcyclohexyl)-methylamino]propanethioamide
SMILESCCC1CCC(N(C)CCC(N)=S)CC1
InChIInChI=1S/C12H24N2S/c1-3-10-4-6-11(7-5-10)14(2)9-8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15)
InChIKeyVOXTWSIGDMAHNW-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.56
Rot. Bonds5

About 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide

3-[(4-ethylcyclohexyl)-methylamino]propanethioamide (PubChem CID 61450716) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)-methylamino]propanethioamide
PubChem CID61450716
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name3-[(4-ethylcyclohexyl)-methylamino]propanethioamide
SMILESCCC1CCC(N(C)CCC(N)=S)CC1
InChIInChI=1S/C12H24N2S/c1-3-10-4-6-11(7-5-10)14(2)9-8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15)
InChIKeyVOXTWSIGDMAHNW-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethylcyclohexyl)-methylamino]pentanethioamide
CID 54967192
3-[ethyl-(4-ethylcyclohexyl)amino]propanethioamide
CID 64750245
3-[(4-ethylcyclohexyl)-methylamino]propanimidamide
CID 61448961
4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybutanimidamide
CID 54948412
5-[(4-ethylcyclohexyl)-methylamino]pentan-2-one
CID 61449187
N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane
CID 155582825
3-[(4-ethylcyclohexyl)-methylamino]propanenitrile
CID 61450909
5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide
CID 55004464
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 43290375
2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide
CID 64749287
5-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064071
3-[(4-ethylcyclohexyl)-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980779

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide?
The IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide (CID 61450716) is 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide is CCC1CCC(N(C)CCC(N)=S)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide?
The InChIKey is VOXTWSIGDMAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-10-4-6-11(7-5-10)14(2)9-8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15).
What are the key properties of 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide?
3-[(4-ethylcyclohexyl)-methylamino]propanethioamide has a molecular weight of 228.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)-methylamino]propanethioamide is sourced from PubChem (CID 61450716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).