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

C16H17BrFN3OS — CID 3001125

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyIRIOIFXUMMFCIQ-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.91
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea (PubChem CID 3001125) has the molecular formula C16H17BrFN3OS and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
PubChem CID3001125
Molecular FormulaC16H17BrFN3OS
Molecular Weight398.30 g/mol
Exact Mass397.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyIRIOIFXUMMFCIQ-UHFFFAOYSA-N
XLogP3.91
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.91
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

1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane
CID 158613661
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
CID 3002941
1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
CID 19686328
1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
CID 54212780
1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100563839
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
CID 19703263
1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 11474357
1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
CID 3001142
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
CID 100614954

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea (CID 3001125) is 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea is CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The InChIKey is IRIOIFXUMMFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea has a molecular weight of 398.30 g/mol, XLogP of 3.91, 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-ethoxy-6-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).