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

C11H12N4OS — CID 65212039

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C11H12N4OS/c1-7-3-2-4-15-9(16)5-8(14-10(7)15)6-17-11(12)13/h2-5H,6H2,1H3,(H3,12,13)
InChIKeyFPAOBFPRUPVGKG-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.13
Rot. Bonds2

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (PubChem CID 65212039) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
PubChem CID65212039
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C11H12N4OS/c1-7-3-2-4-15-9(16)5-8(14-10(7)15)6-17-11(12)13/h2-5H,6H2,1H3,(H3,12,13)
InChIKeyFPAOBFPRUPVGKG-UHFFFAOYSA-N
XLogP1.13
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.13
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 (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (CID 65212039) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(=O)n2cccc(C)c2n1.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The InChIKey is FPAOBFPRUPVGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-3-2-4-15-9(16)5-8(14-10(7)15)6-17-11(12)13/h2-5H,6H2,1H3,(H3,12,13).
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate has a molecular weight of 248.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 65212039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).