1-methyl-4-propyl-1,2,4-triazolidine-3-thione

C6H13N3S — CID 23394709

IUPAC1-methyl-4-propyl-1,2,4-triazolidine-3-thione
SMILESCCCN1CN(C)NC1=S
InChIInChI=1S/C6H13N3S/c1-3-4-9-5-8(2)7-6(9)10/h3-5H2,1-2H3,(H,7,10)
InChIKeyPIFXWUQPPPSNKN-UHFFFAOYSA-N
MW159.26 g/mol
LogP0.39
Rot. Bonds2

About 1-methyl-4-propyl-1,2,4-triazolidine-3-thione

1-methyl-4-propyl-1,2,4-triazolidine-3-thione (PubChem CID 23394709) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 1-methyl-4-propyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name1-methyl-4-propyl-1,2,4-triazolidine-3-thione
PubChem CID23394709
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name1-methyl-4-propyl-1,2,4-triazolidine-3-thione
SMILESCCCN1CN(C)NC1=S
InChIInChI=1S/C6H13N3S/c1-3-4-9-5-8(2)7-6(9)10/h3-5H2,1-2H3,(H,7,10)
InChIKeyPIFXWUQPPPSNKN-UHFFFAOYSA-N
XLogP0.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 1-methyl-4-propyl-1,2,4-triazolidine-3-thione (CID 23394709) is 1-methyl-4-propyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 1-methyl-4-propyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 1-methyl-4-propyl-1,2,4-triazolidine-3-thione is CCCN1CN(C)NC1=S.
What is the InChIKey of 1-methyl-4-propyl-1,2,4-triazolidine-3-thione?
The InChIKey is PIFXWUQPPPSNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-3-4-9-5-8(2)7-6(9)10/h3-5H2,1-2H3,(H,7,10).
What are the key properties of 1-methyl-4-propyl-1,2,4-triazolidine-3-thione?
1-methyl-4-propyl-1,2,4-triazolidine-3-thione has a molecular weight of 159.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 23394709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).