N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline

C17H21NS — CID 168720394

IUPACN-(3-methylbutan-2-yl)-4-phenylsulfanylaniline
SMILESCC(C)C(C)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-13(2)14(3)18-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-14,18H,1-3H3
InChIKeyBEEUTUACRIIHOP-UHFFFAOYSA-N
MW271.43 g/mol
LogP5.29
Rot. Bonds5

About N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline

N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline (PubChem CID 168720394) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-4-phenylsulfanylaniline
PubChem CID168720394
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-(3-methylbutan-2-yl)-4-phenylsulfanylaniline
SMILESCC(C)C(C)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-13(2)14(3)18-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-14,18H,1-3H3
InChIKeyBEEUTUACRIIHOP-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline?
The IUPAC name of N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline (CID 168720394) is N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline.
What is the SMILES notation for N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline?
The canonical SMILES for N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline is CC(C)C(C)Nc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline?
The InChIKey is BEEUTUACRIIHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-13(2)14(3)18-15-9-11-17(12-10-15)19-16-7-5-4-6-8-16/h4-14,18H,1-3H3.
What are the key properties of N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline?
N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline has a molecular weight of 271.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-4-phenylsulfanylaniline is sourced from PubChem (CID 168720394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).