4-(cyclohexylmethyl)piperazine-1-carbodithioic acid

C12H22N2S2 — CID 155294687

IUPAC4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C12H22N2S2/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,16)
InChIKeyVRMFBUSEODHBMG-UHFFFAOYSA-N
MW258.46 g/mol
LogP2.40
Rot. Bonds2

About 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid

4-(cyclohexylmethyl)piperazine-1-carbodithioic acid (PubChem CID 155294687) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
PubChem CID155294687
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
SMILESS=C(S)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C12H22N2S2/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,16)
InChIKeyVRMFBUSEODHBMG-UHFFFAOYSA-N
XLogP2.40
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylmethyl)piperazine-1-carbodithioic 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

4,4'-Methylenedipiperidine-1-carbodithioic acid
CID 422236
Sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate
CID 155294673
Sodium 4-(cyclohexylmethyl)piperazine-1-carbodithioate
CID 155294686
Sodium (2s,5r)-4-(cyclohexylmethyl)-2,5-dimethylpiperazine-1-carbodithioate
CID 155294708
Sodium (2s,6r)-4-(cyclohexylmethyl)-2,6-dimethylpiperazine-1-carbodithioate
CID 155294710
Azane;4-[(1-dithiocarboxypiperidin-4-yl)methyl]piperidine-1-carbodithioic acid
CID 54604022
2-(Cyclohexylmethyl)-4-ethylpiperazine-1-carbodithioic acid
CID 132014260
1-(Cyclohexylmethyl)-4-(disulfanyl)piperazine
CID 138616133
2-Amino-1-piperidin-1-ylethanethione;methylcyclohexane
CID 142937110
Ethane;1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanethione
CID 176716481
1-(Cyclohexylmethyl)-4-methanidylpiperazine
CID 20723151
1,4-Bis(2-ethylhexyl)piperazine-2,3-dithione
CID 86194653

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid?
The IUPAC name of 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid (CID 155294687) is 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid?
The canonical SMILES for 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid is S=C(S)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid?
The InChIKey is VRMFBUSEODHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,16).
What are the key properties of 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid?
4-(cyclohexylmethyl)piperazine-1-carbodithioic acid has a molecular weight of 258.46 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)piperazine-1-carbodithioic acid is sourced from PubChem (CID 155294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).