3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol

C11H15NS — CID 169455191

IUPAC3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(N)cc(C)c1C=CCS
InChIInChI=1S/C11H15NS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5,12H2,1-2H3
InChIKeyKWGKBSIMKGFBNF-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.83
Rot. Bonds2

About 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol

3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol (PubChem CID 169455191) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
PubChem CID169455191
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(N)cc(C)c1C=CCS
InChIInChI=1S/C11H15NS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5,12H2,1-2H3
InChIKeyKWGKBSIMKGFBNF-UHFFFAOYSA-N
XLogP2.83
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
CID 169477372
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454962
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
(E)-3-(4-tert-butyl-2,6-dimethylphenyl)prop-2-en-1-amine
CID 82285295
4-[(E)-but-2-enyl]-3,5-dimethylaniline
CID 121008127
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
4-(2,4,6-trimethylphenyl)but-3-enamide
CID 170797721
3-methyl-4-(3-sulfanylprop-1-enyl)phenol
CID 169454754

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol (CID 169455191) is 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol is Cc1cc(N)cc(C)c1C=CCS.
What is the InChIKey of 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol?
The InChIKey is KWGKBSIMKGFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-8-6-10(12)7-9(2)11(8)4-3-5-13/h3-4,6-7,13H,5,12H2,1-2H3.
What are the key properties of 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol?
3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol has a molecular weight of 193.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).