1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea

C14H15N3OS — CID 2826086

IUPAC1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCSc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-19-13-6-4-12(5-7-13)17-14(18)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,18)
InChIKeyJQPOVGUYQOXJCK-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea

1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 2826086) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID2826086
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCSc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-19-13-6-4-12(5-7-13)17-14(18)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,18)
InChIKeyJQPOVGUYQOXJCK-UHFFFAOYSA-N
XLogP3.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea (CID 2826086) is 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea is CSc1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JQPOVGUYQOXJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-19-13-6-4-12(5-7-13)17-14(18)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea?
1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 273.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 2826086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).