N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide

C15H29NS — CID 130390584

IUPACN-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide
SMILESCC(=S)NC1(C)CC(CC(C)C)CC(C)(C)C1
InChIInChI=1S/C15H29NS/c1-11(2)7-13-8-14(4,5)10-15(6,9-13)16-12(3)17/h11,13H,7-10H2,1-6H3,(H,16,17)
InChIKeyWPEDYXHZVVDTHZ-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.55
Rot. Bonds3

About N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide

N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide (PubChem CID 130390584) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide.

Molecular Properties

Compound NameN-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide
PubChem CID130390584
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC NameN-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide
SMILESCC(=S)NC1(C)CC(CC(C)C)CC(C)(C)C1
InChIInChI=1S/C15H29NS/c1-11(2)7-13-8-14(4,5)10-15(6,9-13)16-12(3)17/h11,13H,7-10H2,1-6H3,(H,16,17)
InChIKeyWPEDYXHZVVDTHZ-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethyl-1-adamantyl)ethanethioamide
CID 176426295
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide
CID 58833736
N-(2,5-dimethylheptan-2-yl)ethanethioamide
CID 144761004
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide;molecular hydrogen
CID 161981246
2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide
CID 167288369
N-(1-adamantyl)-3,3-dimethylbutanethioamide
CID 7103155
N-tert-butyladamantane-1-carbothioamide
CID 23732298
N-(1-adamantyl)-2,2-dimethylpropanethioamide
CID 132965929
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide
CID 142193897

Frequently Asked Questions

What is the IUPAC name of N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide?
The IUPAC name of N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide (CID 130390584) is N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide.
What is the SMILES notation for N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide?
The canonical SMILES for N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide is CC(=S)NC1(C)CC(CC(C)C)CC(C)(C)C1.
What is the InChIKey of N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide?
The InChIKey is WPEDYXHZVVDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-11(2)7-13-8-14(4,5)10-15(6,9-13)16-12(3)17/h11,13H,7-10H2,1-6H3,(H,16,17).
What are the key properties of N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide?
N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide has a molecular weight of 255.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide is sourced from PubChem (CID 130390584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).