2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile

C16H17N3S — CID 102925625

IUPAC2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1cc(C)nc(SCC(N)(C#N)c2ccccc2)c1
InChIInChI=1S/C16H17N3S/c1-12-8-13(2)19-15(9-12)20-11-16(18,10-17)14-6-4-3-5-7-14/h3-9H,11,18H2,1-2H3
InChIKeySDWLPQOBYNISPQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.17
Rot. Bonds4

About 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile

2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 102925625) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
PubChem CID102925625
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1cc(C)nc(SCC(N)(C#N)c2ccccc2)c1
InChIInChI=1S/C16H17N3S/c1-12-8-13(2)19-15(9-12)20-11-16(18,10-17)14-6-4-3-5-7-14/h3-9H,11,18H2,1-2H3
InChIKeySDWLPQOBYNISPQ-UHFFFAOYSA-N
XLogP3.17
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile (CID 102925625) is 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile is Cc1cc(C)nc(SCC(N)(C#N)c2ccccc2)c1.
What is the InChIKey of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is SDWLPQOBYNISPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12-8-13(2)19-15(9-12)20-11-16(18,10-17)14-6-4-3-5-7-14/h3-9H,11,18H2,1-2H3.
What are the key properties of 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 283.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 102925625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).