1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea

C13H12BrN3OS — CID 4525205

IUPAC1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C13H12BrN3OS/c1-19-11-5-3-10(4-6-11)16-13(18)17-12-7-2-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyBLBKBJIHDZOGTN-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.21
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea

1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 4525205) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea
PubChem CID4525205
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C13H12BrN3OS/c1-19-11-5-3-10(4-6-11)16-13(18)17-12-7-2-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyBLBKBJIHDZOGTN-UHFFFAOYSA-N
XLogP4.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
CID 108897086
1-(5-bromo-2-pyridinyl)-3-ethenylurea
CID 108909365
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
4-bromo-2-hydroxy-N-(4-methylsulfanylphenyl)benzamide
CID 47435970
1-[6-(4-bromoanilino)-3-pyridinyl]-3-phenylurea
CID 113019226
1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)urea
CID 108868656
1-(5-bromo-2-pyridinyl)-3-thiophen-2-ylurea
CID 20886027
1-(5-bromo-2-pyridinyl)-3-(1,2-oxazol-5-yl)urea
CID 108814254
1-[6-(2-methoxyphenoxy)-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
CID 42878494
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea (CID 4525205) is 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is BLBKBJIHDZOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-19-11-5-3-10(4-6-11)16-13(18)17-12-7-2-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea?
1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 338.23 g/mol, XLogP of 4.21, 3 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-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 4525205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).