thiophen-2-ylsulfanyl propanimidothioate

C7H9NS3 — CID 87552151

IUPACthiophen-2-ylsulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SSc1cccs1
InChIInChI=1S/C7H9NS3/c1-2-6(8)10-11-7-4-3-5-9-7/h3-5,8H,2H2,1H3/b8-6+
InChIKeyJVJWBIRUAQEKJX-SOFGYWHQSA-N
MW203.36 g/mol
LogP3.88
Rot. Bonds3

About thiophen-2-ylsulfanyl propanimidothioate

thiophen-2-ylsulfanyl propanimidothioate (PubChem CID 87552151) has the molecular formula C7H9NS3 and a molecular weight of 203.36 g/mol. Its IUPAC name is thiophen-2-ylsulfanyl propanimidothioate.

Molecular Properties

Compound Namethiophen-2-ylsulfanyl propanimidothioate
PubChem CID87552151
Molecular FormulaC7H9NS3
Molecular Weight203.36 g/mol
Exact Mass202.99
IUPAC Namethiophen-2-ylsulfanyl propanimidothioate
SMILES[H]/N=C(\CC)SSc1cccs1
InChIInChI=1S/C7H9NS3/c1-2-6(8)10-11-7-4-3-5-9-7/h3-5,8H,2H2,1H3/b8-6+
InChIKeyJVJWBIRUAQEKJX-SOFGYWHQSA-N
XLogP3.88
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 thiophen-2-ylsulfanyl propanimidothioate?
The IUPAC name of thiophen-2-ylsulfanyl propanimidothioate (CID 87552151) is thiophen-2-ylsulfanyl propanimidothioate.
What is the SMILES notation for thiophen-2-ylsulfanyl propanimidothioate?
The canonical SMILES for thiophen-2-ylsulfanyl propanimidothioate is [H]/N=C(\CC)SSc1cccs1.
What is the InChIKey of thiophen-2-ylsulfanyl propanimidothioate?
The InChIKey is JVJWBIRUAQEKJX-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9NS3/c1-2-6(8)10-11-7-4-3-5-9-7/h3-5,8H,2H2,1H3/b8-6+.
What are the key properties of thiophen-2-ylsulfanyl propanimidothioate?
thiophen-2-ylsulfanyl propanimidothioate has a molecular weight of 203.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylsulfanyl propanimidothioate is sourced from PubChem (CID 87552151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).