3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide

C6H9N5OS — CID 137197552

IUPAC3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide
SMILESNC(=S)n1nc2n(c1=O)CCCN2
InChIInChI=1S/C6H9N5OS/c7-4(13)11-6(12)10-3-1-2-8-5(10)9-11/h1-3H2,(H2,7,13)(H,8,9)
InChIKeyKUHKTJVVQZQCEY-UHFFFAOYSA-N
MW199.24 g/mol
LogP-1.05
Rot. Bonds

About 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide

3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide (PubChem CID 137197552) has the molecular formula C6H9N5OS and a molecular weight of 199.24 g/mol. Its IUPAC name is 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide.

Molecular Properties

Compound Name3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide
PubChem CID137197552
Molecular FormulaC6H9N5OS
Molecular Weight199.24 g/mol
Exact Mass199.05
IUPAC Name3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide
SMILESNC(=S)n1nc2n(c1=O)CCCN2
InChIInChI=1S/C6H9N5OS/c7-4(13)11-6(12)10-3-1-2-8-5(10)9-11/h1-3H2,(H2,7,13)(H,8,9)
InChIKeyKUHKTJVVQZQCEY-UHFFFAOYSA-N
XLogP-1.05
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide?
The IUPAC name of 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide (CID 137197552) is 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide.
What is the SMILES notation for 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide?
The canonical SMILES for 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide is NC(=S)n1nc2n(c1=O)CCCN2.
What is the InChIKey of 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide?
The InChIKey is KUHKTJVVQZQCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5OS/c7-4(13)11-6(12)10-3-1-2-8-5(10)9-11/h1-3H2,(H2,7,13)(H,8,9).
What are the key properties of 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide?
3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide has a molecular weight of 199.24 g/mol, XLogP of -1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioamide is sourced from PubChem (CID 137197552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).