1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

C17H19N3OS2 — CID 78892698

IUPAC1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cccc(C3SCCS3)c2)n1
InChIInChI=1S/C17H19N3OS2/c1-12-4-2-7-15(19-12)11-18-17(21)20-14-6-3-5-13(10-14)16-22-8-9-23-16/h2-7,10,16H,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyYTUSQGUDTZEOAB-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.19
Rot. Bonds4

About 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (PubChem CID 78892698) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
PubChem CID78892698
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cccc(C3SCCS3)c2)n1
InChIInChI=1S/C17H19N3OS2/c1-12-4-2-7-15(19-12)11-18-17(21)20-14-6-3-5-13(10-14)16-22-8-9-23-16/h2-7,10,16H,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyYTUSQGUDTZEOAB-UHFFFAOYSA-N
XLogP4.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (CID 78892698) is 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is Cc1cccc(CNC(=O)Nc2cccc(C3SCCS3)c2)n1.
What is the InChIKey of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The InChIKey is YTUSQGUDTZEOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-12-4-2-7-15(19-12)11-18-17(21)20-14-6-3-5-13(10-14)16-22-8-9-23-16/h2-7,10,16H,8-9,11H2,1H3,(H2,18,20,21).
What are the key properties of 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 78892698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).