4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate

C4H12N4S — CID 58738766

IUPAC4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC1N(C)NC([S-])[NH+]1N
InChIInChI=1S/C4H12N4S/c1-3-7(2)6-4(9)8(3)5/h3-4,6,9H,5H2,1-2H3
InChIKeyBBXNSTJWMDDHLH-UHFFFAOYSA-N
MW148.23 g/mol
LogP-2.63
Rot. Bonds

About 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate

4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (PubChem CID 58738766) has the molecular formula C4H12N4S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.

Molecular Properties

Compound Name4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
PubChem CID58738766
Molecular FormulaC4H12N4S
Molecular Weight148.23 g/mol
Exact Mass148.08
IUPAC Name4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC1N(C)NC([S-])[NH+]1N
InChIInChI=1S/C4H12N4S/c1-3-7(2)6-4(9)8(3)5/h3-4,6,9H,5H2,1-2H3
InChIKeyBBXNSTJWMDDHLH-UHFFFAOYSA-N
XLogP-2.63
TPSA45.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-2.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The IUPAC name of 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (CID 58738766) is 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.
What is the SMILES notation for 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The canonical SMILES for 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is CC1N(C)NC([S-])[NH+]1N.
What is the InChIKey of 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The InChIKey is BBXNSTJWMDDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N4S/c1-3-7(2)6-4(9)8(3)5/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate has a molecular weight of 148.23 g/mol, XLogP of -2.63, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is sourced from PubChem (CID 58738766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).