N-(azepane-1-carbothioyl)-3-methylbutanamide

C12H22N2OS — CID 2949854

IUPACN-(azepane-1-carbothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C12H22N2OS/c1-10(2)9-11(15)13-12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H,13,15,16)
InChIKeyJIVYHJYHEHECNX-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.31
Rot. Bonds2

About N-(azepane-1-carbothioyl)-3-methylbutanamide

N-(azepane-1-carbothioyl)-3-methylbutanamide (PubChem CID 2949854) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-3-methylbutanamide
PubChem CID2949854
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(azepane-1-carbothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C12H22N2OS/c1-10(2)9-11(15)13-12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H,13,15,16)
InChIKeyJIVYHJYHEHECNX-UHFFFAOYSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
5-(azocane-1-carbonylamino)-3-methyl-5-oxopentanoic acid
CID 62964310
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)butanamide
CID 110402825
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
3-methyl-N-(methylcarbamothioyl)butanamide
CID 24847571
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
N-(5-oxohexyl)piperidine-1-carbothioamide
CID 88559676
2-(2-chlorophenoxy)-N-(piperidine-1-carbothioyl)acetamide
CID 920664
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide
CID 920702

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-3-methylbutanamide?
The IUPAC name of N-(azepane-1-carbothioyl)-3-methylbutanamide (CID 2949854) is N-(azepane-1-carbothioyl)-3-methylbutanamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-3-methylbutanamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-3-methylbutanamide is CC(C)CC(=O)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-3-methylbutanamide?
The InChIKey is JIVYHJYHEHECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10(2)9-11(15)13-12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H,13,15,16).
What are the key properties of N-(azepane-1-carbothioyl)-3-methylbutanamide?
N-(azepane-1-carbothioyl)-3-methylbutanamide has a molecular weight of 242.39 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-3-methylbutanamide is sourced from PubChem (CID 2949854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).