N-(4-tert-butylphenyl)sulfanylaniline

C16H19NS — CID 145226245

IUPACN-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(SNc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-16(2,3)13-9-11-15(12-10-13)18-17-14-7-5-4-6-8-14/h4-12,17H,1-3H3
InChIKeyFYHXEXHTBRRPSD-UHFFFAOYSA-N
MW257.40 g/mol
LogP5.10
Rot. Bonds3

About N-(4-tert-butylphenyl)sulfanylaniline

N-(4-tert-butylphenyl)sulfanylaniline (PubChem CID 145226245) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfanylaniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfanylaniline
PubChem CID145226245
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(SNc2ccccc2)cc1
InChIInChI=1S/C16H19NS/c1-16(2,3)13-9-11-15(12-10-13)18-17-14-7-5-4-6-8-14/h4-12,17H,1-3H3
InChIKeyFYHXEXHTBRRPSD-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-4-ylsulfanylaniline
CID 154074799
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine
CID 143221817
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
tert-butylbenzene;methanimine
CID 174908280
CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
4-anilinosulfanyl-N-[(4R)-4-methylcyclohex-2-en-1-yl]sulfanylaniline;methanol
CID 143264429
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfanylaniline?
The IUPAC name of N-(4-tert-butylphenyl)sulfanylaniline (CID 145226245) is N-(4-tert-butylphenyl)sulfanylaniline.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfanylaniline?
The canonical SMILES for N-(4-tert-butylphenyl)sulfanylaniline is CC(C)(C)c1ccc(SNc2ccccc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfanylaniline?
The InChIKey is FYHXEXHTBRRPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-16(2,3)13-9-11-15(12-10-13)18-17-14-7-5-4-6-8-14/h4-12,17H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)sulfanylaniline?
N-(4-tert-butylphenyl)sulfanylaniline has a molecular weight of 257.40 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfanylaniline is sourced from PubChem (CID 145226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).