1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea

C16H17BrFN3O2S — CID 3001130

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1OC
InChIInChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
InChIKeyBUKTZZDIPVJPGP-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.53
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea (PubChem CID 3001130) has the molecular formula C16H17BrFN3O2S and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea
PubChem CID3001130
Molecular FormulaC16H17BrFN3O2S
Molecular Weight414.30 g/mol
Exact Mass413.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1OC
InChIInChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
InChIKeyBUKTZZDIPVJPGP-UHFFFAOYSA-N
XLogP3.53
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.53
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-(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-(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-chloro-3-ethoxy-2-fluorophenyl)ethyl)-
CID 3001131

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea (CID 3001130) is 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea is COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1OC.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is BUKTZZDIPVJPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 414.30 g/mol, XLogP of 3.53, 6 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-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3001130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).