4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane

C17H33NOS — CID 144881972

IUPAC4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane
SMILESCC.CC1(C)CCC(C(=O)NCC2CCSCC2)CC1
InChIInChI=1S/C15H27NOS.C2H6/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-18-10-6-12;1-2/h12-13H,3-11H2,1-2H3,(H,16,17);1-2H3
InChIKeyMSCUCFBMYRSNFR-UHFFFAOYSA-N
MW299.52 g/mol
LogP4.49
Rot. Bonds3

About 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane

4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane (PubChem CID 144881972) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane.

Molecular Properties

Compound Name4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane
PubChem CID144881972
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC Name4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane
SMILESCC.CC1(C)CCC(C(=O)NCC2CCSCC2)CC1
InChIInChI=1S/C15H27NOS.C2H6/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-18-10-6-12;1-2/h12-13H,3-11H2,1-2H3,(H,16,17);1-2H3
InChIKeyMSCUCFBMYRSNFR-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
3,3,7,7-tetramethyl-N,N'-bis(2-propylsulfanylethyl)nonanediamide
CID 59929298
2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide
CID 71070383
2-[1-(aminomethyl)cyclohexyl]-N-[2-[(2R)-butan-2-yl]sulfanylethyl]acetamide
CID 71070455
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
CID 71071692
2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide
CID 71071928
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-methylbutan-2-ylsulfanyl)ethyl]acetamide
CID 71071929
2-[1-(aminomethyl)cyclohexyl]-N-(2-butan-2-ylsulfanylethyl)acetamide
CID 78001154
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate
CID 89475571
4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
CID 90126063
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
CID 90392294
3-methyl-N-(3-methylsulfanylpropyl)-3-propan-2-ylcyclohexane-1-carboxamide
CID 91112055

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane?
The IUPAC name of 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane (CID 144881972) is 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane.
What is the SMILES notation for 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane?
The canonical SMILES for 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane is CC.CC1(C)CCC(C(=O)NCC2CCSCC2)CC1.
What is the InChIKey of 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane?
The InChIKey is MSCUCFBMYRSNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS.C2H6/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-18-10-6-12;1-2/h12-13H,3-11H2,1-2H3,(H,16,17);1-2H3.
What are the key properties of 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane?
4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane has a molecular weight of 299.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(thian-4-ylmethyl)cyclohexane-1-carboxamide;ethane is sourced from PubChem (CID 144881972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).