O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate

C10H11BrN4OS — CID 173487829

IUPACO-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate
SMILESCOC(=S)N=C(N)C1=CNC2C=CC(Br)=CN12
InChIInChI=1S/C10H11BrN4OS/c1-16-10(17)14-9(12)7-4-13-8-3-2-6(11)5-15(7)8/h2-5,8,13H,1H3,(H2,12,14,17)
InChIKeyYZJLSIRBYYCLFT-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.15
Rot. Bonds1

About O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate

O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate (PubChem CID 173487829) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate
PubChem CID173487829
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC NameO-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate
SMILESCOC(=S)N=C(N)C1=CNC2C=CC(Br)=CN12
InChIInChI=1S/C10H11BrN4OS/c1-16-10(17)14-9(12)7-4-13-8-3-2-6(11)5-15(7)8/h2-5,8,13H,1H3,(H2,12,14,17)
InChIKeyYZJLSIRBYYCLFT-UHFFFAOYSA-N
XLogP1.15
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate?
The IUPAC name of O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate (CID 173487829) is O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate.
What is the SMILES notation for O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate?
The canonical SMILES for O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate is COC(=S)N=C(N)C1=CNC2C=CC(Br)=CN12.
What is the InChIKey of O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate?
The InChIKey is YZJLSIRBYYCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-16-10(17)14-9(12)7-4-13-8-3-2-6(11)5-15(7)8/h2-5,8,13H,1H3,(H2,12,14,17).
What are the key properties of O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate?
O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate has a molecular weight of 315.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[amino-(6-bromo-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methylidene]carbamothioate is sourced from PubChem (CID 173487829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).