2-(4-tert-butylphenyl)sulfanyl-5-methylaniline

C17H21NS — CID 43349635

IUPAC2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccc(C(C)(C)C)cc2)c(N)c1
InChIInChI=1S/C17H21NS/c1-12-5-10-16(15(18)11-12)19-14-8-6-13(7-9-14)17(2,3)4/h5-11H,18H2,1-4H3
InChIKeyFRGUMFZWZNJLAN-UHFFFAOYSA-N
MW271.43 g/mol
LogP5.03
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline

2-(4-tert-butylphenyl)sulfanyl-5-methylaniline (PubChem CID 43349635) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
PubChem CID43349635
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccc(C(C)(C)C)cc2)c(N)c1
InChIInChI=1S/C17H21NS/c1-12-5-10-16(15(18)11-12)19-14-8-6-13(7-9-14)17(2,3)4/h5-11H,18H2,1-4H3
InChIKeyFRGUMFZWZNJLAN-UHFFFAOYSA-N
XLogP5.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 63538392
5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine
CID 142454166
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
4-(2,4-dimethylphenyl)sulfanyl-2-methylaniline
CID 43436438
[4-(4-tert-butylphenyl)sulfanyl-2,6-dimethyl-3-pyridinyl]methanamine
CID 81037160
3-amino-N,N-dimethyl-4-(4-methylphenyl)sulfanylbenzenesulfonamide
CID 43341153
4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997
1-(2-amino-4-methylphenyl)sulfanyl-2,3-dimethylbutan-2-ol
CID 114494233

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline (CID 43349635) is 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline is Cc1ccc(Sc2ccc(C(C)(C)C)cc2)c(N)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline?
The InChIKey is FRGUMFZWZNJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-12-5-10-16(15(18)11-12)19-14-8-6-13(7-9-14)17(2,3)4/h5-11H,18H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline?
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline has a molecular weight of 271.43 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-5-methylaniline is sourced from PubChem (CID 43349635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).