2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide

C16H32N2S — CID 115389298

IUPAC2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide
SMILESCC1CCCCCN1C(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H32N2S/c1-13-10-8-7-9-11-18(13)14(19)17-16(5,6)12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,19)
InChIKeyIUDZUOKLAZMBHW-UHFFFAOYSA-N
MW284.51 g/mol
LogP4.34
Rot. Bonds2

About 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide

2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide (PubChem CID 115389298) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide.

Molecular Properties

Compound Name2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide
PubChem CID115389298
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide
SMILESCC1CCCCCN1C(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H32N2S/c1-13-10-8-7-9-11-18(13)14(19)17-16(5,6)12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,19)
InChIKeyIUDZUOKLAZMBHW-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 54.34
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-cyclopropyl-2-methylpiperidine-1-carbothioamide
CID 19653964
2-methyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 17276176
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 79801930
2-(tert-butylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 78987116
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
(3R)-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81120315
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
2,2,3-trimethyl-3-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 65265276
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide?
The IUPAC name of 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide (CID 115389298) is 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide.
What is the SMILES notation for 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide?
The canonical SMILES for 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide is CC1CCCCCN1C(=S)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide?
The InChIKey is IUDZUOKLAZMBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-13-10-8-7-9-11-18(13)14(19)17-16(5,6)12-15(2,3)4/h13H,7-12H2,1-6H3,(H,17,19).
What are the key properties of 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide?
2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide has a molecular weight of 284.51 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,4,4-trimethylpentan-2-yl)azepane-1-carbothioamide is sourced from PubChem (CID 115389298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).