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

C10H9BrN4OS — CID 60722144

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C10H9BrN4OS/c11-6-1-2-8-14-7(5-17-10(12)13)3-9(16)15(8)4-6/h1-4H,5H2,(H3,12,13)
InChIKeyYVXKZVMDSDKDJK-UHFFFAOYSA-N
MW313.18 g/mol
LogP1.58
Rot. Bonds2

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (PubChem CID 60722144) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
PubChem CID60722144
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C10H9BrN4OS/c11-6-1-2-8-14-7(5-17-10(12)13)3-9(16)15(8)4-6/h1-4H,5H2,(H3,12,13)
InChIKeyYVXKZVMDSDKDJK-UHFFFAOYSA-N
XLogP1.58
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.58
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 (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate (CID 60722144) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
The InChIKey is YVXKZVMDSDKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c11-6-1-2-8-14-7(5-17-10(12)13)3-9(16)15(8)4-6/h1-4H,5H2,(H3,12,13).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate has a molecular weight of 313.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate is sourced from PubChem (CID 60722144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).