2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide

C13H25NOS — CID 43368861

IUPAC2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
SMILESCC1CC(OCC(C)C(N)=S)CC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-9-5-11(7-13(3,4)6-9)15-8-10(2)12(14)16/h9-11H,5-8H2,1-4H3,(H2,14,16)
InChIKeyGCEJFAUARNEMAN-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.14
Rot. Bonds4

About 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide

2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide (PubChem CID 43368861) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide.

Molecular Properties

Compound Name2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
PubChem CID43368861
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
SMILESCC1CC(OCC(C)C(N)=S)CC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-9-5-11(7-13(3,4)6-9)15-8-10(2)12(14)16/h9-11H,5-8H2,1-4H3,(H2,14,16)
InChIKeyGCEJFAUARNEMAN-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
1-cyclopentyl-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748909
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 43128226
N-tert-butyl-2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropan-1-amine
CID 103074527
1-(2,6-dimethylpiperidin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 3394883
1-(oxolan-3-yl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748913
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
CID 114266560
3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
CID 64899608
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
4-(3,3,5-trimethylcyclohexyl)oxypentan-2-amine
CID 64708543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide?
The IUPAC name of 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide (CID 43368861) is 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide.
What is the SMILES notation for 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide?
The canonical SMILES for 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide is CC1CC(OCC(C)C(N)=S)CC(C)(C)C1.
What is the InChIKey of 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide?
The InChIKey is GCEJFAUARNEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-9-5-11(7-13(3,4)6-9)15-8-10(2)12(14)16/h9-11H,5-8H2,1-4H3,(H2,14,16).
What are the key properties of 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide?
2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide has a molecular weight of 243.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide is sourced from PubChem (CID 43368861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).