3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline

C15H17NS2 — CID 79212652

IUPAC3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
SMILESCSc1cccc(NCCSc2ccccc2)c1
InChIInChI=1S/C15H17NS2/c1-17-15-9-5-6-13(12-15)16-10-11-18-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3
InChIKeyYHJFOUGADKFMBS-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.61
Rot. Bonds6

About 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline

3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline (PubChem CID 79212652) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
PubChem CID79212652
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC Name3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
SMILESCSc1cccc(NCCSc2ccccc2)c1
InChIInChI=1S/C15H17NS2/c1-17-15-9-5-6-13(12-15)16-10-11-18-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3
InChIKeyYHJFOUGADKFMBS-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-methylsulfanylaniline
CID 63489797
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193063
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961605
N-methyl-3-(3-methylsulfanylanilino)propanamide
CID 62324761
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfanylaniline
CID 82889276
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
N-[2-(4-methoxyphenyl)sulfanylethyl]-3-methylaniline
CID 55092023
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline (CID 79212652) is 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline is CSc1cccc(NCCSc2ccccc2)c1.
What is the InChIKey of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is YHJFOUGADKFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS2/c1-17-15-9-5-6-13(12-15)16-10-11-18-14-7-3-2-4-8-14/h2-9,12,16H,10-11H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline?
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 275.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 79212652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).