N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline

C17H21NOS — CID 2848433

IUPACN-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline
SMILESCOc1ccc(CC(C)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C17H21NOS/c1-13(11-14-7-9-16(19-2)10-8-14)18-15-5-4-6-17(12-15)20-3/h4-10,12-13,18H,11H2,1-3H3
InChIKeyGWQHCBYXJOXBFX-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.46
Rot. Bonds6

About N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline

N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline (PubChem CID 2848433) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline
PubChem CID2848433
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline
SMILESCOc1ccc(CC(C)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C17H21NOS/c1-13(11-14-7-9-16(19-2)10-8-14)18-15-5-4-6-17(12-15)20-3/h4-10,12-13,18H,11H2,1-3H3
InChIKeyGWQHCBYXJOXBFX-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline?
The IUPAC name of N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline (CID 2848433) is N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline?
The canonical SMILES for N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline is COc1ccc(CC(C)Nc2cccc(SC)c2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline?
The InChIKey is GWQHCBYXJOXBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13(11-14-7-9-16(19-2)10-8-14)18-15-5-4-6-17(12-15)20-3/h4-10,12-13,18H,11H2,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline?
N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline has a molecular weight of 287.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propan-2-yl]-3-methylsulfanylaniline is sourced from PubChem (CID 2848433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).