1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea

C15H14BrF2N3OS — CID 3001149

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyHINMFTUIHCBZCY-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.66
Rot. Bonds5

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

1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea (PubChem CID 3001149) has the molecular formula C15H14BrF2N3OS and a molecular weight of 402.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
PubChem CID3001149
Molecular FormulaC15H14BrF2N3OS
Molecular Weight402.26 g/mol
Exact Mass401.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKeyHINMFTUIHCBZCY-UHFFFAOYSA-N
XLogP3.66
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-2-pyridinyl)-N'-(2-(2-fluoro-3,6-dimethoxyphenyl)ethyl)-
CID 3001128
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl)-
CID 3001156
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-(3-ethoxy-2,6-difluorophenyl)ethyl)-
CID 3001150
HI-236
CID 3000498
N-(4-Methoxybenzyl)pyridin-2-amine
CID 97452
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea (CID 3001149) is 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea is COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea?
The InChIKey is HINMFTUIHCBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea has a molecular weight of 402.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3001149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).