1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea

C13H13BrFN5OS — CID 22510538

IUPAC1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN5OS/c14-8-3-4-10(9(15)7-8)16-11(21)17-12-18-19-13(22-12)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,21)
InChIKeyKAOSQHYEYIJZQM-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea

1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 22510538) has the molecular formula C13H13BrFN5OS and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID22510538
Molecular FormulaC13H13BrFN5OS
Molecular Weight386.25 g/mol
Exact Mass385.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN5OS/c14-8-3-4-10(9(15)7-8)16-11(21)17-12-18-19-13(22-12)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,21)
InChIKeyKAOSQHYEYIJZQM-UHFFFAOYSA-N
XLogP3.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-(2-Fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 16016779
1-(4-Bromophenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea
CID 16016811
1-(4-Bromo-3-methylphenyl)-3-{5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016915
1-(4-Bromophenyl)-3-{5-[ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016837
3-[5-(Azepan-1-YL)-1,3,4-thiadiazol-2-YL]-1-(2,5-difluorophenyl)urea
CID 16016847
3-{5-[Ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}-1-(2-fluorophenyl)urea
CID 16016863
1-(4-Bromo-2-fluorophenyl)-3-{5-[ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016845
N-(2,5-difluorophenyl)-N'-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 16016851
1-(4-Bromo-3-methylphenyl)-3-[5-(piperidin-1-YL)-1,3,4-thiadiazol-2-YL]urea
CID 16016859
1-(3-Bromophenyl)-3-{5-[ethyl(phenyl)amino]-1,3,4-thiadiazol-2-YL}urea
CID 16016873
1-(4-Fluorophenyl)-3-[5-(piperidin-1-YL)-1,3,4-thiadiazol-2-YL]urea
CID 20885174

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (CID 22510538) is 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1nnc(N2CCCC2)s1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is KAOSQHYEYIJZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN5OS/c14-8-3-4-10(9(15)7-8)16-11(21)17-12-18-19-13(22-12)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,21).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 386.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 22510538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).