1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea

C16H14BrFN4OS — CID 3001156

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
InChIInChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
InChIKeyUMDZTWFRNJDGSH-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.39
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea (PubChem CID 3001156) has the molecular formula C16H14BrFN4OS and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea
PubChem CID3001156
Molecular FormulaC16H14BrFN4OS
Molecular Weight409.28 g/mol
Exact Mass408.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
InChIInChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
InChIKeyUMDZTWFRNJDGSH-UHFFFAOYSA-N
XLogP3.39
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-
CID 3001152
Thiourea, N-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-
CID 3001157
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-ethoxy-6-fluorophenyl)ethyl)-
CID 3001125
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(6-ethoxy-2,3-difluorophenyl)ethyl)-
CID 3001126
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluoro-3-methoxyphenyl)ethyl)-
CID 3001149
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(3-ethoxy-2,6-difluorophenyl)ethyl)-
CID 3001150
HI-236
CID 3000498
Thiourea, N-(2-(2-ethoxy-6-fluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-
CID 3001123
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,3-difluoro-6-methoxyphenyl)ethyl)-
CID 3001127
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(6-fluoro-2,3-dimethoxyphenyl)ethyl)-
CID 3001130
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(6-chloro-3-ethoxy-2-fluorophenyl)ethyl)-
CID 3001131
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl)-
CID 3001155

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea (CID 3001156) is 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea is COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea?
The InChIKey is UMDZTWFRNJDGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea has a molecular weight of 409.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3001156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).