2-(nitrosomethyl)azepane-1-carbothioamide

C8H15N3OS — CID 89049391

IUPAC2-(nitrosomethyl)azepane-1-carbothioamide
SMILESNC(=S)N1CCCCCC1CN=O
InChIInChI=1S/C8H15N3OS/c9-8(13)11-5-3-1-2-4-7(11)6-10-12/h7H,1-6H2,(H2,9,13)
InChIKeyDLXKRVFNWBMDLY-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.24
Rot. Bonds2

About 2-(nitrosomethyl)azepane-1-carbothioamide

2-(nitrosomethyl)azepane-1-carbothioamide (PubChem CID 89049391) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(nitrosomethyl)azepane-1-carbothioamide.

Molecular Properties

Compound Name2-(nitrosomethyl)azepane-1-carbothioamide
PubChem CID89049391
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-(nitrosomethyl)azepane-1-carbothioamide
SMILESNC(=S)N1CCCCCC1CN=O
InChIInChI=1S/C8H15N3OS/c9-8(13)11-5-3-1-2-4-7(11)6-10-12/h7H,1-6H2,(H2,9,13)
InChIKeyDLXKRVFNWBMDLY-UHFFFAOYSA-N
XLogP1.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[(2S)-2-(nitrosomethyl)pyrrolidin-1-yl]methanone
CID 89308025
2-propylpiperidine-1-carbothioamide
CID 83053270
3-(2-ethylpiperidin-1-yl)-3-oxopropanethioamide
CID 43266603
[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191
[2-(2-aminoethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63755194
1-methyl-2-(nitrosomethyl)pyrrolidine
CID 142961038
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395
[2-(aminomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595775

Frequently Asked Questions

What is the IUPAC name of 2-(nitrosomethyl)azepane-1-carbothioamide?
The IUPAC name of 2-(nitrosomethyl)azepane-1-carbothioamide (CID 89049391) is 2-(nitrosomethyl)azepane-1-carbothioamide.
What is the SMILES notation for 2-(nitrosomethyl)azepane-1-carbothioamide?
The canonical SMILES for 2-(nitrosomethyl)azepane-1-carbothioamide is NC(=S)N1CCCCCC1CN=O.
What is the InChIKey of 2-(nitrosomethyl)azepane-1-carbothioamide?
The InChIKey is DLXKRVFNWBMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c9-8(13)11-5-3-1-2-4-7(11)6-10-12/h7H,1-6H2,(H2,9,13).
What are the key properties of 2-(nitrosomethyl)azepane-1-carbothioamide?
2-(nitrosomethyl)azepane-1-carbothioamide has a molecular weight of 201.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitrosomethyl)azepane-1-carbothioamide is sourced from PubChem (CID 89049391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).