2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid

C11H19NS2 — CID 12940791

IUPAC2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid
SMILESCC(C)CCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C11H19NS2/c1-8(2)6-7-12-10-5-3-4-9(10)11(13)14/h8,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyHEAXSMPEQHEGJF-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.32
Rot. Bonds5

About 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid

2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid (PubChem CID 12940791) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid
PubChem CID12940791
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid
SMILESCC(C)CCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C11H19NS2/c1-8(2)6-7-12-10-5-3-4-9(10)11(13)14/h8,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyHEAXSMPEQHEGJF-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.32
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-(3-methylbutylamino)cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid (CID 12940791) is 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid is CC(C)CCNC1=C(C(=S)S)CCC1.
What is the InChIKey of 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid?
The InChIKey is HEAXSMPEQHEGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-8(2)6-7-12-10-5-3-4-9(10)11(13)14/h8,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid?
2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid has a molecular weight of 229.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 12940791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).