(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate

C9H14N2OS2 — CID 6713629

IUPAC(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate
SMILES[H]/N=C1\CCC[C@H]1C(=S)SCCC(N)=O
InChIInChI=1S/C9H14N2OS2/c10-7-3-1-2-6(7)9(13)14-5-4-8(11)12/h6,10H,1-5H2,(H2,11,12)/b10-7+/t6-/m1/s1
InChIKeyWMCNHHLCIWNSMC-RSCIBMLMSA-N
MW230.36 g/mol
LogP1.74
Rot. Bonds4

About (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate

(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate (PubChem CID 6713629) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate
PubChem CID6713629
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate
SMILES[H]/N=C1\CCC[C@H]1C(=S)SCCC(N)=O
InChIInChI=1S/C9H14N2OS2/c10-7-3-1-2-6(7)9(13)14-5-4-8(11)12/h6,10H,1-5H2,(H2,11,12)/b10-7+/t6-/m1/s1
InChIKeyWMCNHHLCIWNSMC-RSCIBMLMSA-N
XLogP1.74
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate?
The IUPAC name of (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate (CID 6713629) is (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate.
What is the SMILES notation for (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate?
The canonical SMILES for (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate is [H]/N=C1\CCC[C@H]1C(=S)SCCC(N)=O.
What is the InChIKey of (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate?
The InChIKey is WMCNHHLCIWNSMC-RSCIBMLMSA-N. The full InChI is InChI=1S/C9H14N2OS2/c10-7-3-1-2-6(7)9(13)14-5-4-8(11)12/h6,10H,1-5H2,(H2,11,12)/b10-7+/t6-/m1/s1.
What are the key properties of (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate?
(3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate has a molecular weight of 230.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) (1R)-2-iminocyclopentane-1-carbodithioate is sourced from PubChem (CID 6713629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).