N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium

C13H28N2OS2 — CID 134871456

IUPACN-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.OC1CCCCC1NC(=S)[S-]
InChIInChI=1S/C7H13NOS2.C6H15N/c9-6-4-2-1-3-5(6)8-7(10)11;1-4-7(5-2)6-3/h5-6,9H,1-4H2,(H2,8,10,11);4-6H2,1-3H3
InChIKeyRMDYNTHLUNFGPM-UHFFFAOYSA-N
MW292.51 g/mol
LogP0.64
Rot. Bonds4

About N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium

N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium (PubChem CID 134871456) has the molecular formula C13H28N2OS2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium
PubChem CID134871456
Molecular FormulaC13H28N2OS2
Molecular Weight292.51 g/mol
Exact Mass292.16
IUPAC NameN-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.OC1CCCCC1NC(=S)[S-]
InChIInChI=1S/C7H13NOS2.C6H15N/c9-6-4-2-1-3-5(6)8-7(10)11;1-4-7(5-2)6-3/h5-6,9H,1-4H2,(H2,8,10,11);4-6H2,1-3H3
InChIKeyRMDYNTHLUNFGPM-UHFFFAOYSA-N
XLogP0.64
TPSA36.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium?
The IUPAC name of N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium (CID 134871456) is N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium.
What is the SMILES notation for N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium?
The canonical SMILES for N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium is CC[NH+](CC)CC.OC1CCCCC1NC(=S)[S-].
What is the InChIKey of N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium?
The InChIKey is RMDYNTHLUNFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS2.C6H15N/c9-6-4-2-1-3-5(6)8-7(10)11;1-4-7(5-2)6-3/h5-6,9H,1-4H2,(H2,8,10,11);4-6H2,1-3H3.
What are the key properties of N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium?
N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium has a molecular weight of 292.51 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)carbamodithioate;triethylazanium is sourced from PubChem (CID 134871456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).