2-(cyclooctylcarbamothioylsulfanyl)ethylazanium

C11H23N2S2+ — CID 7004342

IUPAC2-(cyclooctylcarbamothioylsulfanyl)ethylazanium
SMILES[NH3+]CCSC(=S)NC1CCCCCCC1
InChIInChI=1S/C11H22N2S2/c12-8-9-15-11(14)13-10-6-4-2-1-3-5-7-10/h10H,1-9,12H2,(H,13,14)/p+1
InChIKeyKRZIOQIETWSWJM-UHFFFAOYSA-O
MW247.45 g/mol
LogP1.95
Rot. Bonds3

About 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium

2-(cyclooctylcarbamothioylsulfanyl)ethylazanium (PubChem CID 7004342) has the molecular formula C11H23N2S2+ and a molecular weight of 247.45 g/mol. Its IUPAC name is 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium.

Molecular Properties

Compound Name2-(cyclooctylcarbamothioylsulfanyl)ethylazanium
PubChem CID7004342
Molecular FormulaC11H23N2S2+
Molecular Weight247.45 g/mol
Exact Mass247.13
IUPAC Name2-(cyclooctylcarbamothioylsulfanyl)ethylazanium
SMILES[NH3+]CCSC(=S)NC1CCCCCCC1
InChIInChI=1S/C11H22N2S2/c12-8-9-15-11(14)13-10-6-4-2-1-3-5-7-10/h10H,1-9,12H2,(H,13,14)/p+1
InChIKeyKRZIOQIETWSWJM-UHFFFAOYSA-O
XLogP1.95
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminoethyl N-cyclooctylcarbamodithioate;hydrochloride
CID 2725797
sodium;ethyl N-cyclohexylcarbamodithioate;hydride
CID 174424467
hydrazinylmethyl N-cyclopentylcarbamodithioate
CID 57056282
2-cyclohexylethyl N-(2-cyclohexylethyl)carbamodithioate
CID 88695054
cyclooctylcarbamodithioic acid
CID 150069729
cycloheptylthiourea
CID 13433274
N-cyclohexylethanethioamide;ethane
CID 142134846
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
N-cycloheptyl-2-(cyclopentylamino)-2-sulfanylideneacetamide
CID 2975425
S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate
CID 132564012
3-cyclohexyl-1-(cyclohexylmethyl)-1-methylthiourea
CID 113224002
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium?
The IUPAC name of 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium (CID 7004342) is 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium.
What is the SMILES notation for 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium?
The canonical SMILES for 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium is [NH3+]CCSC(=S)NC1CCCCCCC1.
What is the InChIKey of 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium?
The InChIKey is KRZIOQIETWSWJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2S2/c12-8-9-15-11(14)13-10-6-4-2-1-3-5-7-10/h10H,1-9,12H2,(H,13,14)/p+1.
What are the key properties of 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium?
2-(cyclooctylcarbamothioylsulfanyl)ethylazanium has a molecular weight of 247.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylcarbamothioylsulfanyl)ethylazanium is sourced from PubChem (CID 7004342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).