3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide

C18H27NO2S — CID 111460314

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC2CCCC(O)C2)cc1C
InChIInChI=1S/C18H27NO2S/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)19-12-15-4-3-5-16(20)11-15/h6-7,10,15-16,20H,3-5,8-9,11-12H2,1-2H3,(H,19,21)
InChIKeyGKCPJCNEJIHRRY-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.45
Rot. Bonds6

About 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide (PubChem CID 111460314) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
PubChem CID111460314
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC2CCCC(O)C2)cc1C
InChIInChI=1S/C18H27NO2S/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)19-12-15-4-3-5-16(20)11-15/h6-7,10,15-16,20H,3-5,8-9,11-12H2,1-2H3,(H,19,21)
InChIKeyGKCPJCNEJIHRRY-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide
CID 111460092
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
N'-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490629
3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 111460060
N-[(3-hydroxycyclohexyl)methyl]-4-oxopentanamide
CID 106135913
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24980330
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
N-(4-aminocyclohexyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119477664
N-[(3-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 114148146
3-[[1-(3,4-dimethylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 103785848
3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115628128
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide (CID 111460314) is 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide is Cc1ccc(SCCC(=O)NCC2CCCC(O)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The InChIKey is GKCPJCNEJIHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-13-6-7-17(10-14(13)2)22-9-8-18(21)19-12-15-4-3-5-16(20)11-15/h6-7,10,15-16,20H,3-5,8-9,11-12H2,1-2H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide has a molecular weight of 321.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide is sourced from PubChem (CID 111460314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).