4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine

C38H40N4O2S2 — CID 159452230

IUPAC4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1
InChIInChI=1S/2C19H20N2OS/c2*1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17/h2*5-10H,1-4H3,(H2,20,21)
InChIKeyLTNGYNULCTVBCA-UHFFFAOYSA-N
MW648.90 g/mol
LogP10.84
Rot. Bonds6

About 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine

4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine (PubChem CID 159452230) has the molecular formula C38H40N4O2S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
PubChem CID159452230
Molecular FormulaC38H40N4O2S2
Molecular Weight648.90 g/mol
Exact Mass648.26
IUPAC Name4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1
InChIInChI=1S/2C19H20N2OS/c2*1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17/h2*5-10H,1-4H3,(H2,20,21)
InChIKeyLTNGYNULCTVBCA-UHFFFAOYSA-N
XLogP10.84
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

2-bromo-1-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]ethanone;4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine;ethanol
CID 162014263
4-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine
CID 58442382
4-(2,6-dimethoxy-4-methylphenyl)-1,3-thiazol-2-amine
CID 15224835
4-(4-ethyl-2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 58442374
4-(2,6-dimethyl-4-phenylphenyl)-1,3-thiazol-2-amine
CID 161234714
N-[4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442428
N-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenyl]acetamide
CID 58442517
3-(3,5-dichlorophenoxy)-5-methylaniline
CID 112648434
N-methyl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 60642187
2-bromo-1-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]ethanone;4-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-amine;ethanol
CID 158043352
1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol
CID 159221663
3-(2-amino-1,3-thiazol-4-yl)-4,6-dimethyl-1-propan-2-ylpyridin-2-one
CID 82526108

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine (CID 159452230) is 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine is Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.Cc1cc(C)cc(Oc2cc(C)c(-c3csc(N)n3)c(C)c2)c1.
What is the InChIKey of 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine?
The InChIKey is LTNGYNULCTVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N2OS/c2*1-11-5-12(2)7-15(6-11)22-16-8-13(3)18(14(4)9-16)17-10-23-19(20)21-17/h2*5-10H,1-4H3,(H2,20,21).
What are the key properties of 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine?
4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine has a molecular weight of 648.90 g/mol, XLogP of 10.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 159452230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).