N-butan-2-yl-3-methylsulfanylaniline

C11H17NS — CID 43191081

IUPACN-butan-2-yl-3-methylsulfanylaniline
SMILESCCC(C)Nc1cccc(SC)c1
InChIInChI=1S/C11H17NS/c1-4-9(2)12-10-6-5-7-11(8-10)13-3/h5-9,12H,4H2,1-3H3
InChIKeyUWPXCZCSXWFTAV-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.62
Rot. Bonds4

About N-butan-2-yl-3-methylsulfanylaniline

N-butan-2-yl-3-methylsulfanylaniline (PubChem CID 43191081) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-butan-2-yl-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-butan-2-yl-3-methylsulfanylaniline
PubChem CID43191081
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-butan-2-yl-3-methylsulfanylaniline
SMILESCCC(C)Nc1cccc(SC)c1
InChIInChI=1S/C11H17NS/c1-4-9(2)12-10-6-5-7-11(8-10)13-3/h5-9,12H,4H2,1-3H3
InChIKeyUWPXCZCSXWFTAV-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680
3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630917
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
2-(3-methylsulfanylanilino)-N-pentan-3-ylpropanamide
CID 43112908
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-methylsulfanylaniline
CID 43307452
3-N-butan-2-yl-1-N-phenylbenzene-1,3-diamine
CID 70460627
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541794
N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-methylsulfanylaniline?
The IUPAC name of N-butan-2-yl-3-methylsulfanylaniline (CID 43191081) is N-butan-2-yl-3-methylsulfanylaniline.
What is the SMILES notation for N-butan-2-yl-3-methylsulfanylaniline?
The canonical SMILES for N-butan-2-yl-3-methylsulfanylaniline is CCC(C)Nc1cccc(SC)c1.
What is the InChIKey of N-butan-2-yl-3-methylsulfanylaniline?
The InChIKey is UWPXCZCSXWFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-9(2)12-10-6-5-7-11(8-10)13-3/h5-9,12H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-3-methylsulfanylaniline?
N-butan-2-yl-3-methylsulfanylaniline has a molecular weight of 195.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-methylsulfanylaniline is sourced from PubChem (CID 43191081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).