1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea

C27H29N5OS2 — CID 10529496

About 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea (PubChem CID 10529496) has the molecular formula C27H29N5OS2 and a molecular weight of 503.70 g/mol. Its IUPAC name is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea
• PubChem CID: 10529496
• Molecular Formula: C27H29N5OS2
• Molecular Weight: 503.70 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea
• SMILES: CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccnn2C)c1
• InChI: InChI=1S/C27H29N5OS2/c1-19-15-24(34-3)25(26(29-19)35-4)30-27(33)32(17-20-9-6-5-7-10-20)18-21-11-8-12-22(16-21)23-13-14-28-31(23)2/h5-16H,17-18H2,1-4H3,(H,30,33)
• InChIKey: VVNUAXYCXHSIPL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea (CID 10529496) is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccnn2C)c1.

What is the InChIKey of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea?

The InChIKey is VVNUAXYCXHSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS2/c1-19-15-24(34-3)25(26(29-19)35-4)30-27(33)32(17-20-9-6-5-7-10-20)18-21-11-8-12-22(16-21)23-13-14-28-31(23)2/h5-16H,17-18H2,1-4H3,(H,30,33).

What are the key properties of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea?

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea has a molecular weight of 503.70 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea is sourced from PubChem (CID 10529496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).