1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea

C17H15N3OS — CID 10244831

IUPAC1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea
SMILESCSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-22-13-8-6-12(7-9-13)19-17(21)20-16-10-11-18-15-5-3-2-4-14(15)16/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyPTLRSCIOGAMWSZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.60
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea

1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea (PubChem CID 10244831) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea
PubChem CID10244831
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea
SMILESCSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-22-13-8-6-12(7-9-13)19-17(21)20-16-10-11-18-15-5-3-2-4-14(15)16/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyPTLRSCIOGAMWSZ-UHFFFAOYSA-N
XLogP4.60
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.60
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-quinolin-4-ylurea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea (CID 10244831) is 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea is CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea?
The InChIKey is PTLRSCIOGAMWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-13-8-6-12(7-9-13)19-17(21)20-16-10-11-18-15-5-3-2-4-14(15)16/h2-11H,1H3,(H2,18,19,20,21).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea?
1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea has a molecular weight of 309.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-quinolin-4-ylurea is sourced from PubChem (CID 10244831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).