1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea

C20H20N4O2S — CID 118715107

IUPAC1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C
InChIInChI=1S/C20H20N4O2S/c1-14-17(9-6-10-22-14)26-18-11-16(12-23-19(18)24-20(25)21-2)27-13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,21,23,24,25)
InChIKeyIMMMYNDGTLNAJM-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.62
Rot. Bonds6

About 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea

1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea (PubChem CID 118715107) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea
PubChem CID118715107
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C
InChIInChI=1S/C20H20N4O2S/c1-14-17(9-6-10-22-14)26-18-11-16(12-23-19(18)24-20(25)21-2)27-13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,21,23,24,25)
InChIKeyIMMMYNDGTLNAJM-UHFFFAOYSA-N
XLogP4.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea (CID 118715107) is 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C.
What is the InChIKey of 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea?
The InChIKey is IMMMYNDGTLNAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-17(9-6-10-22-14)26-18-11-16(12-23-19(18)24-20(25)21-2)27-13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea?
1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea has a molecular weight of 380.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 118715107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).