N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline

C17H21NS — CID 79211777

IUPACN-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCSc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-14(2)15-8-10-16(11-9-15)18-12-13-19-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyNOKCDTXRRPPPEC-UHFFFAOYSA-N
MW271.43 g/mol
LogP5.01
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline

N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline (PubChem CID 79211777) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
PubChem CID79211777
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCSc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-14(2)15-8-10-16(11-9-15)18-12-13-19-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyNOKCDTXRRPPPEC-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.43
LogP ≤ 55.01
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

N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
4-N,4-N-diethyl-1-N-(2-phenylsulfanylethyl)benzene-1,4-diamine
CID 79227267
N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
CID 115882001
1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725826
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515810
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147
6-methoxy-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 79213880
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline (CID 79211777) is N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline is CC(C)c1ccc(NCCSc2ccccc2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline?
The InChIKey is NOKCDTXRRPPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-14(2)15-8-10-16(11-9-15)18-12-13-19-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline?
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline has a molecular weight of 271.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline is sourced from PubChem (CID 79211777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).