3-amino-2-methylcyclopentene-1-carbodithioic acid

C7H11NS2 — CID 118224559

IUPAC3-amino-2-methylcyclopentene-1-carbodithioic acid
SMILESCC1=C(C(=S)S)CCC1N
InChIInChI=1S/C7H11NS2/c1-4-5(7(9)10)2-3-6(4)8/h6H,2-3,8H2,1H3,(H,9,10)
InChIKeyYWCAKXUQYVWOGE-UHFFFAOYSA-N
MW173.31 g/mol
LogP1.68
Rot. Bonds1

About 3-amino-2-methylcyclopentene-1-carbodithioic acid

3-amino-2-methylcyclopentene-1-carbodithioic acid (PubChem CID 118224559) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 3-amino-2-methylcyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name3-amino-2-methylcyclopentene-1-carbodithioic acid
PubChem CID118224559
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name3-amino-2-methylcyclopentene-1-carbodithioic acid
SMILESCC1=C(C(=S)S)CCC1N
InChIInChI=1S/C7H11NS2/c1-4-5(7(9)10)2-3-6(4)8/h6H,2-3,8H2,1H3,(H,9,10)
InChIKeyYWCAKXUQYVWOGE-UHFFFAOYSA-N
XLogP1.68
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 51.68
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 3-amino-2-methylcyclopentene-1-carbodithioic acid?
The IUPAC name of 3-amino-2-methylcyclopentene-1-carbodithioic acid (CID 118224559) is 3-amino-2-methylcyclopentene-1-carbodithioic acid.
What is the SMILES notation for 3-amino-2-methylcyclopentene-1-carbodithioic acid?
The canonical SMILES for 3-amino-2-methylcyclopentene-1-carbodithioic acid is CC1=C(C(=S)S)CCC1N.
What is the InChIKey of 3-amino-2-methylcyclopentene-1-carbodithioic acid?
The InChIKey is YWCAKXUQYVWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-4-5(7(9)10)2-3-6(4)8/h6H,2-3,8H2,1H3,(H,9,10).
What are the key properties of 3-amino-2-methylcyclopentene-1-carbodithioic acid?
3-amino-2-methylcyclopentene-1-carbodithioic acid has a molecular weight of 173.31 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylcyclopentene-1-carbodithioic acid is sourced from PubChem (CID 118224559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).