N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

C20H31NOS — CID 11906066

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1C
InChIInChI=1S/C20H31NOS/c1-12-8-7-9-18(15(12)4)21-19(22)11-23-20-16(5)13(2)10-14(3)17(20)6/h10,12,15,18H,7-9,11H2,1-6H3,(H,21,22)/t12-,15+,18-/m1/s1
InChIKeyKBTWNLZQJWAKBB-HNJNHCNJSA-N
MW333.54 g/mol
LogP4.95
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (PubChem CID 11906066) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
PubChem CID11906066
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1C
InChIInChI=1S/C20H31NOS/c1-12-8-7-9-18(15(12)4)21-19(22)11-23-20-16(5)13(2)10-14(3)17(20)6/h10,12,15,18H,7-9,11H2,1-6H3,(H,21,22)/t12-,15+,18-/m1/s1
InChIKeyKBTWNLZQJWAKBB-HNJNHCNJSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135481691
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]acetamide
CID 25380722
2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499903
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11906405
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892618
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916666

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (CID 11906066) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is Cc1cc(C)c(C)c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1C.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The InChIKey is KBTWNLZQJWAKBB-HNJNHCNJSA-N. The full InChI is InChI=1S/C20H31NOS/c1-12-8-7-9-18(15(12)4)21-19(22)11-23-20-16(5)13(2)10-14(3)17(20)6/h10,12,15,18H,7-9,11H2,1-6H3,(H,21,22)/t12-,15+,18-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide has a molecular weight of 333.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is sourced from PubChem (CID 11906066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).