3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea

C17H21N3O2S — CID 75478318

IUPAC3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea
SMILESCc1cc(C)nc(NC(=O)N(C)Cc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C17H21N3O2S/c1-12-9-13(2)18-16(10-12)19-17(21)20(3)11-14-5-7-15(8-6-14)23(4)22/h5-10H,11H2,1-4H3,(H,18,19,21)
InChIKeyAACIWJZIRTYHFH-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.10
Rot. Bonds4

About 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea

3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea (PubChem CID 75478318) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea
PubChem CID75478318
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea
SMILESCc1cc(C)nc(NC(=O)N(C)Cc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C17H21N3O2S/c1-12-9-13(2)18-16(10-12)19-17(21)20(3)11-14-5-7-15(8-6-14)23(4)22/h5-10H,11H2,1-4H3,(H,18,19,21)
InChIKeyAACIWJZIRTYHFH-UHFFFAOYSA-N
XLogP3.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea?
The IUPAC name of 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea (CID 75478318) is 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea.
What is the SMILES notation for 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea?
The canonical SMILES for 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea is Cc1cc(C)nc(NC(=O)N(C)Cc2ccc(S(C)=O)cc2)c1.
What is the InChIKey of 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea?
The InChIKey is AACIWJZIRTYHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-9-13(2)18-16(10-12)19-17(21)20(3)11-14-5-7-15(8-6-14)23(4)22/h5-10H,11H2,1-4H3,(H,18,19,21).
What are the key properties of 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea?
3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea is sourced from PubChem (CID 75478318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).