2-(cyclohexylamino)cyclopentene-1-carbodithioic acid

C12H19NS2 — CID 12940794

IUPAC2-(cyclohexylamino)cyclopentene-1-carbodithioic acid
SMILESS=C(S)C1=C(NC2CCCCC2)CCC1
InChIInChI=1S/C12H19NS2/c14-12(15)10-7-4-8-11(10)13-9-5-2-1-3-6-9/h9,13H,1-8H2,(H,14,15)
InChIKeyHUWGXZBOJQXJEY-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.60
Rot. Bonds3

About 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid

2-(cyclohexylamino)cyclopentene-1-carbodithioic acid (PubChem CID 12940794) has the molecular formula C12H19NS2 and a molecular weight of 241.42 g/mol. Its IUPAC name is 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-(cyclohexylamino)cyclopentene-1-carbodithioic acid
PubChem CID12940794
Molecular FormulaC12H19NS2
Molecular Weight241.42 g/mol
Exact Mass241.10
IUPAC Name2-(cyclohexylamino)cyclopentene-1-carbodithioic acid
SMILESS=C(S)C1=C(NC2CCCCC2)CCC1
InChIInChI=1S/C12H19NS2/c14-12(15)10-7-4-8-11(10)13-9-5-2-1-3-6-9/h9,13H,1-8H2,(H,14,15)
InChIKeyHUWGXZBOJQXJEY-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid (CID 12940794) is 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid is S=C(S)C1=C(NC2CCCCC2)CCC1.
What is the InChIKey of 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid?
The InChIKey is HUWGXZBOJQXJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c14-12(15)10-7-4-8-11(10)13-9-5-2-1-3-6-9/h9,13H,1-8H2,(H,14,15).
What are the key properties of 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid?
2-(cyclohexylamino)cyclopentene-1-carbodithioic acid has a molecular weight of 241.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 12940794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).