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

C7H13N5S — CID 10559923

IUPAC3-amino-N-butyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-5-10-6(8)11-12/h5H,2-4H2,1H3,(H2,8,11)(H,9,13)
InChIKeyTYOFNUWUUWXFMH-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.38
Rot. Bonds3

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

3-amino-N-butyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10559923) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-butyl-1,2,4-triazole-1-carbothioamide
PubChem CID10559923
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name3-amino-N-butyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-5-10-6(8)11-12/h5H,2-4H2,1H3,(H2,8,11)(H,9,13)
InChIKeyTYOFNUWUUWXFMH-UHFFFAOYSA-N
XLogP0.38
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-[cyclohexylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10609247
5-Amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10773875
N-cyclohexyl-1,2,4-triazole-1-carbothioamide
CID 10703674
N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide
CID 10749697
5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
CID 10775687
5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
CID 10845693
5-amino-N-(3-ethoxypropyl)-1,2,4-triazole-1-carbothioamide
CID 10847014
N-ethyl-N'-(4H-1,2,4-triazol-4-yl)thiourea
CID 1485045
5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide
CID 71484987
3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide
CID 5030167
1-butyl-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 5382281
3-amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10845217

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide (CID 10559923) is 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide is CCCCNC(=S)n1cnc(N)n1.
What is the InChIKey of 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is TYOFNUWUUWXFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-5-10-6(8)11-12/h5H,2-4H2,1H3,(H2,8,11)(H,9,13).
What are the key properties of 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
3-amino-N-butyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 199.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10559923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).