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

C16H16BrF2N3OS — CID 3001151

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea
SMILESCOCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)
InChIKeyNPVRMVYEJWRPDK-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.80
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea (PubChem CID 3001151) has the molecular formula C16H16BrF2N3OS and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea
PubChem CID3001151
Molecular FormulaC16H16BrF2N3OS
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea
SMILESCOCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)
InChIKeyNPVRMVYEJWRPDK-UHFFFAOYSA-N
XLogP3.80
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.80
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-(2,6-difluorophenyl)ethyl)-
CID 3001078
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
Acetamide, N-((3-(2-((((5-bromo-2-pyridinyl)amino)thioxomethyl)amino)ethyl)-2,4-difluorophenyl)methyl)-
CID 3001146
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-(5-bromo-2-pyridinyl)-N'-(2-(2,3-difluoro-6-methoxyphenyl)ethyl)-
CID 3001127
1-(5-Bromo-2-pyridyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 3001766
1-(5-Bromo-2-pyridyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 3001769
1-(5-Bromo-2-pyridyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 3001772
1-(5-Bromo-2-pyridinyl)-3-[2-(3-cyano-6-fluoro-2-methoxyphenyl)ethyl]thiourea
CID 44332464
1-(5-Bromo-4-methyl-2-pyridyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
CID 3002985

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea (CID 3001151) is 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea is COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea?
The InChIKey is NPVRMVYEJWRPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea has a molecular weight of 416.29 g/mol, XLogP of 3.80, 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-[2,6-difluoro-3-(methoxymethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 3001151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).