3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide

C6H9N5S — CID 5030167

IUPAC3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide
SMILESC=CCNC(=S)n1cnc(N)n1
InChIInChI=1S/C6H9N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h2,4H,1,3H2,(H2,7,10)(H,8,12)
InChIKeyZNMIQPLMZIZPAY-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.23
Rot. Bonds2

About 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide

3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide (PubChem CID 5030167) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide
PubChem CID5030167
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide
SMILESC=CCNC(=S)n1cnc(N)n1
InChIInChI=1S/C6H9N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h2,4H,1,3H2,(H2,7,10)(H,8,12)
InChIKeyZNMIQPLMZIZPAY-UHFFFAOYSA-N
XLogP-0.23
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide (CID 5030167) is 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide is C=CCNC(=S)n1cnc(N)n1.
What is the InChIKey of 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is ZNMIQPLMZIZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c1-2-3-8-6(12)11-4-9-5(7)10-11/h2,4H,1,3H2,(H2,7,10)(H,8,12).
What are the key properties of 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide?
3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 183.24 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 5030167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).