1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea

C16H15BrCl2FN3OS — CID 3001135

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIInChI=1S/C16H15BrCl2FN3OS/c1-2-24-15-11(18)7-12(20)10(14(15)19)5-6-21-16(25)23-13-4-3-9(17)8-22-13/h3-4,7-8H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKeyWFGBGZAXGDXPNU-UHFFFAOYSA-N
MW467.19 g/mol
LogP5.22
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea (PubChem CID 3001135) has the molecular formula C16H15BrCl2FN3OS and a molecular weight of 467.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
PubChem CID3001135
Molecular FormulaC16H15BrCl2FN3OS
Molecular Weight467.19 g/mol
Exact Mass464.95
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
InChIInChI=1S/C16H15BrCl2FN3OS/c1-2-24-15-11(18)7-12(20)10(14(15)19)5-6-21-16(25)23-13-4-3-9(17)8-22-13/h3-4,7-8H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKeyWFGBGZAXGDXPNU-UHFFFAOYSA-N
XLogP5.22
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.19
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-
CID 3001152
1-(5-Bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]urea
CID 469204
PETT deriv. 8
CID 492699
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-ethoxy-6-fluorophenyl)ethyl)-
CID 3001125
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
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-chloro-2-pyridinyl)-
CID 3001081
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl)-
CID 3001129
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(6-chloro-3-ethoxy-2-fluorophenyl)ethyl)-
CID 3001131
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-iodo-2-pyridinyl)-
CID 3001153
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-cyano-2-pyridinyl)-
CID 3001154
1-(5-Bromo-2-pyridyl)-3-[2-(2-chloro-3-ethoxy-6-methoxy-phenyl)ethyl]urea
CID 475281

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea (CID 3001135) is 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea is CCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
The InChIKey is WFGBGZAXGDXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2FN3OS/c1-2-24-15-11(18)7-12(20)10(14(15)19)5-6-21-16(25)23-13-4-3-9(17)8-22-13/h3-4,7-8H,2,5-6H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea has a molecular weight of 467.19 g/mol, XLogP of 5.22, 6 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-(2,4-dichloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).