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

C6H11N5S — CID 10845217

IUPAC3-amino-N-propyl-1,2,4-triazole-1-carbothioamide
SMILESCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C6H11N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h4H,2-3H2,1H3,(H2,7,10)(H,8,12)
InChIKeyDSVSZACSZZFFJX-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.01
Rot. Bonds2

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

3-amino-N-propyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10845217) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-propyl-1,2,4-triazole-1-carbothioamide
PubChem CID10845217
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name3-amino-N-propyl-1,2,4-triazole-1-carbothioamide
SMILESCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C6H11N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h4H,2-3H2,1H3,(H2,7,10)(H,8,12)
InChIKeyDSVSZACSZZFFJX-UHFFFAOYSA-N
XLogP-0.01
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide (CID 10845217) is 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide is CCCNC(=S)n1cnc(N)n1.
What is the InChIKey of 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is DSVSZACSZZFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h4H,2-3H2,1H3,(H2,7,10)(H,8,12).
What are the key properties of 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide?
3-amino-N-propyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 185.26 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-propyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10845217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).