[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea

C12H11BrN4OS — CID 87418006

IUPAC[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea
SMILESCc1ncccc1Oc1cc(Br)cnc1NC(N)=S
InChIInChI=1S/C12H11BrN4OS/c1-7-9(3-2-4-15-7)18-10-5-8(13)6-16-11(10)17-12(14)19/h2-6H,1H3,(H3,14,16,17,19)
InChIKeyLXJHNWXGWHSJJD-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.00
Rot. Bonds3

About [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea

[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea (PubChem CID 87418006) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea.

Molecular Properties

Compound Name[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea
PubChem CID87418006
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea
SMILESCc1ncccc1Oc1cc(Br)cnc1NC(N)=S
InChIInChI=1S/C12H11BrN4OS/c1-7-9(3-2-4-15-7)18-10-5-8(13)6-16-11(10)17-12(14)19/h2-6H,1H3,(H3,14,16,17,19)
InChIKeyLXJHNWXGWHSJJD-UHFFFAOYSA-N
XLogP3.00
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea?
The IUPAC name of [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea (CID 87418006) is [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea.
What is the SMILES notation for [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea?
The canonical SMILES for [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea is Cc1ncccc1Oc1cc(Br)cnc1NC(N)=S.
What is the InChIKey of [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea?
The InChIKey is LXJHNWXGWHSJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-7-9(3-2-4-15-7)18-10-5-8(13)6-16-11(10)17-12(14)19/h2-6H,1H3,(H3,14,16,17,19).
What are the key properties of [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea?
[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea has a molecular weight of 339.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea is sourced from PubChem (CID 87418006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).