1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine

C6H9N3S2 — CID 54322756

IUPAC1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine
SMILES[H]/N=C(\C)Cc1nc(SC)ns1
InChIInChI=1S/C6H9N3S2/c1-4(7)3-5-8-6(10-2)9-11-5/h7H,3H2,1-2H3/b7-4+
InChIKeySSUCDBPYOXWKNW-QPJJXVBHSA-N
MW187.29 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine

1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine (PubChem CID 54322756) has the molecular formula C6H9N3S2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine
PubChem CID54322756
Molecular FormulaC6H9N3S2
Molecular Weight187.29 g/mol
Exact Mass187.02
IUPAC Name1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine
SMILES[H]/N=C(\C)Cc1nc(SC)ns1
InChIInChI=1S/C6H9N3S2/c1-4(7)3-5-8-6(10-2)9-11-5/h7H,3H2,1-2H3/b7-4+
InChIKeySSUCDBPYOXWKNW-QPJJXVBHSA-N
XLogP1.84
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine?
The IUPAC name of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine (CID 54322756) is 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine.
What is the SMILES notation for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine?
The canonical SMILES for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine is [H]/N=C(\C)Cc1nc(SC)ns1.
What is the InChIKey of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine?
The InChIKey is SSUCDBPYOXWKNW-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9N3S2/c1-4(7)3-5-8-6(10-2)9-11-5/h7H,3H2,1-2H3/b7-4+.
What are the key properties of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine?
1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine has a molecular weight of 187.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-imine is sourced from PubChem (CID 54322756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).