cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione

C12H23NO2S — CID 89343401

IUPACcyclohexyloxy-[3-(dimethylamino)propoxy]methanethione
SMILESCN(C)CCCOC(=S)OC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-13(2)9-6-10-14-12(16)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3
InChIKeyNOPOQJDKDQNIGD-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.59
Rot. Bonds5

About cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione

cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione (PubChem CID 89343401) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione.

Molecular Properties

Compound Namecyclohexyloxy-[3-(dimethylamino)propoxy]methanethione
PubChem CID89343401
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namecyclohexyloxy-[3-(dimethylamino)propoxy]methanethione
SMILESCN(C)CCCOC(=S)OC1CCCCC1
InChIInChI=1S/C12H23NO2S/c1-13(2)9-6-10-14-12(16)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3
InChIKeyNOPOQJDKDQNIGD-UHFFFAOYSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
CID 122182292
cyclododecyl (2S)-2-amino-6-(dimethylamino)hexanoate
CID 146383810
cyclopentyl 4-amino-3-[3-(dimethylamino)propoxy]benzoate
CID 93204053
bis[2-(dimethylamino)ethoxy]methanethione
CID 88923851
cyclopentyl 3-(dimethylamino)propanoate
CID 143992011
2-cyclopentyloxy-N,N-dimethylethanamine
CID 142656921
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
CID 142618099
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
3-(dimethylamino)propyl 2-(1-hydroxyethyl)piperidine-1-carboxylate
CID 18789373
cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
CID 93204052
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
CID 71603722
3-(2-aminoethoxy)-N,N-dimethylpropan-1-amine
CID 56993773

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione?
The IUPAC name of cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione (CID 89343401) is cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione.
What is the SMILES notation for cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione?
The canonical SMILES for cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione is CN(C)CCCOC(=S)OC1CCCCC1.
What is the InChIKey of cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione?
The InChIKey is NOPOQJDKDQNIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-13(2)9-6-10-14-12(16)15-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3.
What are the key properties of cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione?
cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione has a molecular weight of 245.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxy-[3-(dimethylamino)propoxy]methanethione is sourced from PubChem (CID 89343401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).