N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline

C16H20N2OS — CID 28568369

IUPACN-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
SMILESCOc1c(C)cnc(CNc2cccc(SC)c2)c1C
InChIInChI=1S/C16H20N2OS/c1-11-9-18-15(12(2)16(11)19-3)10-17-13-6-5-7-14(8-13)20-4/h5-9,17H,10H2,1-4H3
InChIKeyPNRFVQMXZLEQDR-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.04
Rot. Bonds5

About N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline

N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline (PubChem CID 28568369) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
PubChem CID28568369
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
SMILESCOc1c(C)cnc(CNc2cccc(SC)c2)c1C
InChIInChI=1S/C16H20N2OS/c1-11-9-18-15(12(2)16(11)19-3)10-17-13-6-5-7-14(8-13)20-4/h5-9,17H,10H2,1-4H3
InChIKeyPNRFVQMXZLEQDR-UHFFFAOYSA-N
XLogP4.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline (CID 28568369) is N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline is COc1c(C)cnc(CNc2cccc(SC)c2)c1C.
What is the InChIKey of N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline?
The InChIKey is PNRFVQMXZLEQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-9-18-15(12(2)16(11)19-3)10-17-13-6-5-7-14(8-13)20-4/h5-9,17H,10H2,1-4H3.
What are the key properties of N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline?
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline has a molecular weight of 288.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 28568369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).