4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile

C19H22N2S — CID 143550407

IUPAC4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1SNc1ccc(C(C)(C)C)c(C)c1
InChIInChI=1S/C19H22N2S/c1-13-11-16(7-8-17(13)19(3,4)5)21-22-18-9-6-15(12-20)10-14(18)2/h6-11,21H,1-5H3
InChIKeyYKLJGHHACPBNGI-UHFFFAOYSA-N
MW310.47 g/mol
LogP5.59
Rot. Bonds3

About 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile

4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile (PubChem CID 143550407) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile
PubChem CID143550407
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1SNc1ccc(C(C)(C)C)c(C)c1
InChIInChI=1S/C19H22N2S/c1-13-11-16(7-8-17(13)19(3,4)5)21-22-18-9-6-15(12-20)10-14(18)2/h6-11,21H,1-5H3
InChIKeyYKLJGHHACPBNGI-UHFFFAOYSA-N
XLogP5.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-iodobenzonitrile
CID 58989887
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
CID 176970108
4-amino-3-methylbenzonitrile
CID 7010316
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
4-tert-butyl-3-methylsulfonylbenzonitrile
CID 126549297
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-methyl-4-(methylamino)benzonitrile
CID 23343732

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile?
The IUPAC name of 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile (CID 143550407) is 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile?
The canonical SMILES for 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1SNc1ccc(C(C)(C)C)c(C)c1.
What is the InChIKey of 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile?
The InChIKey is YKLJGHHACPBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-13-11-16(7-8-17(13)19(3,4)5)21-22-18-9-6-15(12-20)10-14(18)2/h6-11,21H,1-5H3.
What are the key properties of 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile?
4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile has a molecular weight of 310.47 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile is sourced from PubChem (CID 143550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).