1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one

C15H16N2OS — CID 66064579

IUPAC1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccc(SCC(=O)Cc2cccnc2N)cc1
InChIInChI=1S/C15H16N2OS/c1-11-4-6-14(7-5-11)19-10-13(18)9-12-3-2-8-17-15(12)16/h2-8H,9-10H2,1H3,(H2,16,17)
InChIKeyRQKVCXSTKYJSIS-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one

1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one (PubChem CID 66064579) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one
PubChem CID66064579
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccc(SCC(=O)Cc2cccnc2N)cc1
InChIInChI=1S/C15H16N2OS/c1-11-4-6-14(7-5-11)19-10-13(18)9-12-3-2-8-17-15(12)16/h2-8H,9-10H2,1H3,(H2,16,17)
InChIKeyRQKVCXSTKYJSIS-UHFFFAOYSA-N
XLogP2.88
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one (CID 66064579) is 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one is Cc1ccc(SCC(=O)Cc2cccnc2N)cc1.
What is the InChIKey of 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one?
The InChIKey is RQKVCXSTKYJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-4-6-14(7-5-11)19-10-13(18)9-12-3-2-8-17-15(12)16/h2-8H,9-10H2,1H3,(H2,16,17).
What are the key properties of 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one?
1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one has a molecular weight of 272.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pyridinyl)-3-(4-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66064579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).