2-methylsulfanyl-N-(1-phenylhexyl)aniline

C19H25NS — CID 43780995

IUPAC2-methylsulfanyl-N-(1-phenylhexyl)aniline
SMILESCCCCCC(Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C19H25NS/c1-3-4-6-13-17(16-11-7-5-8-12-16)20-18-14-9-10-15-19(18)21-2/h5,7-12,14-15,17,20H,3-4,6,13H2,1-2H3
InChIKeyMWKAVZIROYOEKK-UHFFFAOYSA-N
MW299.48 g/mol
LogP6.14
Rot. Bonds8

About 2-methylsulfanyl-N-(1-phenylhexyl)aniline

2-methylsulfanyl-N-(1-phenylhexyl)aniline (PubChem CID 43780995) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(1-phenylhexyl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-(1-phenylhexyl)aniline
PubChem CID43780995
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name2-methylsulfanyl-N-(1-phenylhexyl)aniline
SMILESCCCCCC(Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C19H25NS/c1-3-4-6-13-17(16-11-7-5-8-12-16)20-18-14-9-10-15-19(18)21-2/h5,7-12,14-15,17,20H,3-4,6,13H2,1-2H3
InChIKeyMWKAVZIROYOEKK-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(1-phenylpentyl)aniline
CID 43763346
3-fluoro-2-methyl-N-(1-phenylpentyl)aniline
CID 63453826
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
N-(2-methoxy-1-phenylethyl)-2-methylsulfanylaniline
CID 103463701
2-N,2-N-dimethyl-1-N-(1-phenylpentyl)benzene-1,2-diamine
CID 43787294
3,5-difluoro-N-(1-phenylhexyl)aniline
CID 43765021
2,5-dichloro-N-(1-phenylhexyl)aniline
CID 63418391
N-pentyl-1-phenyldecan-1-amine
CID 10380274
2-chloro-5-methyl-N-(1-phenylhexyl)aniline
CID 107631201
4-chloro-N-(1-phenylhexyl)pyridin-3-amine
CID 83166461
N-(1-phenylpentyl)aniline;hydrochloride
CID 44887283
[(1S)-1-phenyldecyl]hydrazine
CID 124596381

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(1-phenylhexyl)aniline?
The IUPAC name of 2-methylsulfanyl-N-(1-phenylhexyl)aniline (CID 43780995) is 2-methylsulfanyl-N-(1-phenylhexyl)aniline.
What is the SMILES notation for 2-methylsulfanyl-N-(1-phenylhexyl)aniline?
The canonical SMILES for 2-methylsulfanyl-N-(1-phenylhexyl)aniline is CCCCCC(Nc1ccccc1SC)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-N-(1-phenylhexyl)aniline?
The InChIKey is MWKAVZIROYOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-3-4-6-13-17(16-11-7-5-8-12-16)20-18-14-9-10-15-19(18)21-2/h5,7-12,14-15,17,20H,3-4,6,13H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(1-phenylhexyl)aniline?
2-methylsulfanyl-N-(1-phenylhexyl)aniline has a molecular weight of 299.48 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(1-phenylhexyl)aniline is sourced from PubChem (CID 43780995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).