cyclohexyl(tetradecyl)carbamodithioic acid

C21H41NS2 — CID 175279642

IUPACcyclohexyl(tetradecyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCN(C(=S)S)C1CCCCC1
InChIInChI=1S/C21H41NS2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(21(23)24)20-17-14-13-15-18-20/h20H,2-19H2,1H3,(H,23,24)
InChIKeyIRXXSQHEBXMOPH-UHFFFAOYSA-N
MW371.70 g/mol
LogP7.54
Rot. Bonds14

About cyclohexyl(tetradecyl)carbamodithioic acid

cyclohexyl(tetradecyl)carbamodithioic acid (PubChem CID 175279642) has the molecular formula C21H41NS2 and a molecular weight of 371.70 g/mol. Its IUPAC name is cyclohexyl(tetradecyl)carbamodithioic acid.

Molecular Properties

Compound Namecyclohexyl(tetradecyl)carbamodithioic acid
PubChem CID175279642
Molecular FormulaC21H41NS2
Molecular Weight371.70 g/mol
Exact Mass371.27
IUPAC Namecyclohexyl(tetradecyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCN(C(=S)S)C1CCCCC1
InChIInChI=1S/C21H41NS2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(21(23)24)20-17-14-13-15-18-20/h20H,2-19H2,1H3,(H,23,24)
InChIKeyIRXXSQHEBXMOPH-UHFFFAOYSA-N
XLogP7.54
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cyclohexyl(tetradecyl)carbamodithioic acid 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

N-cyclohexyl-N-hexadecylcarbamodithioate;molybdenum
CID 175295580
N-cyclohexyl-N-hexadecylcyclohexanamine
CID 20533826
N-cyclohexyl-N-octadecylcyclohexanamine
CID 154102011
1,1-dicyclohexyl-2,2-dihexylhydrazine
CID 57459761
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N,N-dimethylcyclohexanamine;N-methyl-N-tridecyltridecan-1-amine
CID 159993444
di(hexacosyl)carbamodithioic acid
CID 154512280
2-[cyclopentyl(octyl)amino]ethanol
CID 62015443
dioctylcarbamodithioic acid;hydrate
CID 174703129
N-(3-aminopropyl)-N-cycloheptylheptanamide
CID 114751887
N'-cyclohexyl-N'-hexylethane-1,2-diamine
CID 63760462
N'-cyclohexyl-N'-heptylpropane-1,3-diamine
CID 43137640

Frequently Asked Questions

What is the IUPAC name of cyclohexyl(tetradecyl)carbamodithioic acid?
The IUPAC name of cyclohexyl(tetradecyl)carbamodithioic acid (CID 175279642) is cyclohexyl(tetradecyl)carbamodithioic acid.
What is the SMILES notation for cyclohexyl(tetradecyl)carbamodithioic acid?
The canonical SMILES for cyclohexyl(tetradecyl)carbamodithioic acid is CCCCCCCCCCCCCCN(C(=S)S)C1CCCCC1.
What is the InChIKey of cyclohexyl(tetradecyl)carbamodithioic acid?
The InChIKey is IRXXSQHEBXMOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NS2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(21(23)24)20-17-14-13-15-18-20/h20H,2-19H2,1H3,(H,23,24).
What are the key properties of cyclohexyl(tetradecyl)carbamodithioic acid?
cyclohexyl(tetradecyl)carbamodithioic acid has a molecular weight of 371.70 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(tetradecyl)carbamodithioic acid is sourced from PubChem (CID 175279642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).