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65913-05-5 molecular structure
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N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

ChemBase ID: 234753
Molecular Formular: C10H14N2S
Molecular Mass: 194.29656
Monoisotopic Mass: 194.08776946
SMILES and InChIs

SMILES:
n1c(sc2c1CCCC2)NCC=C
Canonical SMILES:
C=CCNc1nc2c(s1)CCCC2
InChI:
InChI=1S/C10H14N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h2H,1,3-7H2,(H,11,12)
InChIKey:
KDHVJBSMFAZRHD-UHFFFAOYSA-N

Cite this record

CBID:234753 http://www.chembase.cn/molecule-234753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
IUPAC Traditional name
N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Synonyms
N-allyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CAS Number
65913-05-5
MDL Number
MFCD01104721
PubChem SID
164290663
PubChem CID
4584055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09918 external link Add to cart Please log in.
Data Source Data ID
PubChem 4584055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.939869  H Acceptors
H Donor LogD (pH = 5.5) 2.9601786 
LogD (pH = 7.4) 2.9786847  Log P 2.9789262 
Molar Refractivity 57.0927 cm3 Polarizability 20.989069 Å3
Polar Surface Area 24.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
3.379 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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