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108481-92-1 molecular structure
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4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-amine

ChemBase ID: 26261
Molecular Formular: C12H14N2S
Molecular Mass: 218.31796
Monoisotopic Mass: 218.08776946
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)C(C)C)N
Canonical SMILES:
CC(c1ccc(cc1)c1csc(n1)N)C
InChI:
InChI=1S/C12H14N2S/c1-8(2)9-3-5-10(6-4-9)11-7-15-12(13)14-11/h3-8H,1-2H3,(H2,13,14)
InChIKey:
UFBAQAAATDLTAZ-UHFFFAOYSA-N

Cite this record

CBID:26261 http://www.chembase.cn/molecule-26261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-amine
IUPAC Traditional name
4-(4-isopropylphenyl)-1,3-thiazol-2-amine
Synonyms
4-(4-Isopropyl-phenyl)-thiazol-2-ylamine
4-(4-Isopropylphenyl)-1,3-thiazol-2-amine
CAS Number
108481-92-1
MDL Number
MFCD00989465
PubChem SID
160989568
PubChem CID
673693

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.706516  H Acceptors
H Donor LogD (pH = 5.5) 3.7498708 
LogD (pH = 7.4) 3.7652476  Log P 3.7654474 
Molar Refractivity 64.3951 cm3 Polarizability 25.647839 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
3.231 expand Show data source
Hydrophobicity(logP)
3.754 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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