5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide

C8H15N5S2 — CID 13055541

IUPAC5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1nc(SC)nc1N
InChIInChI=1S/C8H15N5S2/c1-3-4-5-10-8(14)13-6(9)11-7(12-13)15-2/h3-5H2,1-2H3,(H,10,14)(H2,9,11,12)
InChIKeyCQAIWIQYHNXHMV-UHFFFAOYSA-N
MW245.38 g/mol
LogP1.10
Rot. Bonds4

About 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide

5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide (PubChem CID 13055541) has the molecular formula C8H15N5S2 and a molecular weight of 245.38 g/mol. Its IUPAC name is 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide
PubChem CID13055541
Molecular FormulaC8H15N5S2
Molecular Weight245.38 g/mol
Exact Mass245.08
IUPAC Name5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1nc(SC)nc1N
InChIInChI=1S/C8H15N5S2/c1-3-4-5-10-8(14)13-6(9)11-7(12-13)15-2/h3-5H2,1-2H3,(H,10,14)(H2,9,11,12)
InChIKeyCQAIWIQYHNXHMV-UHFFFAOYSA-N
XLogP1.10
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide (CID 13055541) is 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide is CCCCNC(=S)n1nc(SC)nc1N.
What is the InChIKey of 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is CQAIWIQYHNXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S2/c1-3-4-5-10-8(14)13-6(9)11-7(12-13)15-2/h3-5H2,1-2H3,(H,10,14)(H2,9,11,12).
What are the key properties of 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide?
5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 245.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-3-methylsulfanyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 13055541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).