3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea

C20H20N4OS — CID 23820633

IUPAC3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
SMILESCSc1cccc(NC(=O)N(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C20H20N4OS/c1-26-19-10-6-9-16(13-19)23-20(25)24(14-17-7-2-4-11-21-17)15-18-8-3-5-12-22-18/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyCGCWIYGPXKZVFL-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.43
Rot. Bonds6

About 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea

3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea (PubChem CID 23820633) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
PubChem CID23820633
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
SMILESCSc1cccc(NC(=O)N(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C20H20N4OS/c1-26-19-10-6-9-16(13-19)23-20(25)24(14-17-7-2-4-11-21-17)15-18-8-3-5-12-22-18/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyCGCWIYGPXKZVFL-UHFFFAOYSA-N
XLogP4.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
CID 23737954
1-(3-methylsulfanylphenyl)-3-pyridin-2-ylurea
CID 46891619
3-(3-acetylphenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 61346260
3-(3-chlorophenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084605
N-(3-acetamidophenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120288
3-(3-chlorophenyl)-1-(3-propan-2-yloxypropyl)-1-(pyridin-2-ylmethyl)urea
CID 667086
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084809
1-(3-methylsulfanylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182597
3-(3,5-dimethylphenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084600
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084805
N-(3-methylsulfanylphenyl)-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 22576795
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea (CID 23820633) is 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea is CSc1cccc(NC(=O)N(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea?
The InChIKey is CGCWIYGPXKZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-26-19-10-6-9-16(13-19)23-20(25)24(14-17-7-2-4-11-21-17)15-18-8-3-5-12-22-18/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea?
3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea has a molecular weight of 364.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 23820633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).