propanimidoylsulfanyl propanimidothioate

C6H12N2S2 — CID 87580504

IUPACpropanimidoylsulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SS/C(CC)=N/[H]
InChIInChI=1S/C6H12N2S2/c1-3-5(7)9-10-6(8)4-2/h7-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyQPCOYWOFZAWVBE-KQQUZDAGSA-N
MW176.31 g/mol
LogP3.14
Rot. Bonds2

About propanimidoylsulfanyl propanimidothioate

propanimidoylsulfanyl propanimidothioate (PubChem CID 87580504) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is propanimidoylsulfanyl propanimidothioate.

Molecular Properties

Compound Namepropanimidoylsulfanyl propanimidothioate
PubChem CID87580504
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namepropanimidoylsulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SS/C(CC)=N/[H]
InChIInChI=1S/C6H12N2S2/c1-3-5(7)9-10-6(8)4-2/h7-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyQPCOYWOFZAWVBE-KQQUZDAGSA-N
XLogP3.14
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanimidoylsulfanyl propanimidothioate?
The IUPAC name of propanimidoylsulfanyl propanimidothioate (CID 87580504) is propanimidoylsulfanyl propanimidothioate.
What is the SMILES notation for propanimidoylsulfanyl propanimidothioate?
The canonical SMILES for propanimidoylsulfanyl propanimidothioate is [H]/N=C(\CC)SS/C(CC)=N/[H].
What is the InChIKey of propanimidoylsulfanyl propanimidothioate?
The InChIKey is QPCOYWOFZAWVBE-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-3-5(7)9-10-6(8)4-2/h7-8H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of propanimidoylsulfanyl propanimidothioate?
propanimidoylsulfanyl propanimidothioate has a molecular weight of 176.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanimidoylsulfanyl propanimidothioate is sourced from PubChem (CID 87580504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).