(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate

C8H10N6OS — CID 135562714

IUPAC(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1
InChIInChI=1S/C8H10N6OS/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15)
InChIKeyJXHGOGLWCGOUCP-UHFFFAOYSA-N
MW238.28 g/mol
LogP-0.15
Rot. Bonds2

About (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate

(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate (PubChem CID 135562714) has the molecular formula C8H10N6OS and a molecular weight of 238.28 g/mol. Its IUPAC name is (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
PubChem CID135562714
Molecular FormulaC8H10N6OS
Molecular Weight238.28 g/mol
Exact Mass238.06
IUPAC Name(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1
InChIInChI=1S/C8H10N6OS/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15)
InChIKeyJXHGOGLWCGOUCP-UHFFFAOYSA-N
XLogP-0.15
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate?
The IUPAC name of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate (CID 135562714) is (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1nc2[nH]c(=O)cc(C)n2n1.
What is the InChIKey of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate?
The InChIKey is JXHGOGLWCGOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS/c1-4-2-6(15)12-8-11-5(13-14(4)8)3-16-7(9)10/h2H,3H2,1H3,(H3,9,10)(H,11,12,13,15).
What are the key properties of (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate?
(7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate has a molecular weight of 238.28 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 135562714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).