3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline

C13H21NOS — CID 159806383

IUPAC3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline
SMILESC=S(=O)(CC)Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-6-16(5,15)14-12-9-7-8-11(10-12)13(2,3)4/h7-10H,5-6H2,1-4H3,(H,14,15)
InChIKeyNMJVWIBISVEXBJ-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.05
Rot. Bonds3

About 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline

3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline (PubChem CID 159806383) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline
PubChem CID159806383
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline
SMILESC=S(=O)(CC)Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-6-16(5,15)14-12-9-7-8-11(10-12)13(2,3)4/h7-10H,5-6H2,1-4H3,(H,14,15)
InChIKeyNMJVWIBISVEXBJ-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline 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

3-tert-butyl-N-prop-2-enylaniline
CID 171478062
2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
CID 90068343
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
3-tert-butyl-N-phenylaniline
CID 19803090
2-(3-tert-butylanilino)acetamide
CID 59090676
3-tert-butylbenzenesulfonate
CID 22438691
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
3-tert-butyl-N-pentan-2-ylaniline
CID 175117578
(E)-N-(3-tert-butylphenyl)pent-2-enamide
CID 142913235
N-[2-(3-tert-butylanilino)ethyl]acetamide
CID 59090695
1-bromo-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 83092690
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline?
The IUPAC name of 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline (CID 159806383) is 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline.
What is the SMILES notation for 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline?
The canonical SMILES for 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline is C=S(=O)(CC)Nc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline?
The InChIKey is NMJVWIBISVEXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-6-16(5,15)14-12-9-7-8-11(10-12)13(2,3)4/h7-10H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline?
3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline has a molecular weight of 239.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(ethyl-methylidene-oxo-λ6-sulfanyl)aniline is sourced from PubChem (CID 159806383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).