(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate

C10H10N4OS — CID 47146481

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C10H10N4OS/c11-10(12)16-6-7-5-9(15)14-4-2-1-3-8(14)13-7/h1-5H,6H2,(H3,11,12)
InChIKeyRROSDRUAAPNCBJ-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.82
Rot. Bonds2

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (PubChem CID 47146481) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
PubChem CID47146481
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C10H10N4OS/c11-10(12)16-6-7-5-9(15)14-4-2-1-3-8(14)13-7/h1-5H,6H2,(H3,11,12)
InChIKeyRROSDRUAAPNCBJ-UHFFFAOYSA-N
XLogP0.82
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (CID 47146481) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(=O)n2ccccc2n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The InChIKey is RROSDRUAAPNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c11-10(12)16-6-7-5-9(15)14-4-2-1-3-8(14)13-7/h1-5H,6H2,(H3,11,12).
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate has a molecular weight of 234.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 47146481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).