[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea

C8H9BrN4OS — CID 3964553

IUPAC[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea
SMILESCOc1nc(Br)ccc1C=NNC(N)=S
InChIInChI=1S/C8H9BrN4OS/c1-14-7-5(2-3-6(9)12-7)4-11-13-8(10)15/h2-4H,1H3,(H3,10,13,15)
InChIKeyCXMFENQHHGKTJJ-UHFFFAOYSA-N
MW289.16 g/mol
LogP1.02
Rot. Bonds3

About [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea

[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea (PubChem CID 3964553) has the molecular formula C8H9BrN4OS and a molecular weight of 289.16 g/mol. Its IUPAC name is [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea
PubChem CID3964553
Molecular FormulaC8H9BrN4OS
Molecular Weight289.16 g/mol
Exact Mass287.97
IUPAC Name[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea
SMILESCOc1nc(Br)ccc1C=NNC(N)=S
InChIInChI=1S/C8H9BrN4OS/c1-14-7-5(2-3-6(9)12-7)4-11-13-8(10)15/h2-4H,1H3,(H3,10,13,15)
InChIKeyCXMFENQHHGKTJJ-UHFFFAOYSA-N
XLogP1.02
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168534816
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea?
The IUPAC name of [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea (CID 3964553) is [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea is COc1nc(Br)ccc1C=NNC(N)=S.
What is the InChIKey of [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea?
The InChIKey is CXMFENQHHGKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4OS/c1-14-7-5(2-3-6(9)12-7)4-11-13-8(10)15/h2-4H,1H3,(H3,10,13,15).
What are the key properties of [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea?
[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea has a molecular weight of 289.16 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 3964553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).