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131185-00-7 molecular structure
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(5-methylpyridin-2-yl)thiourea

ChemBase ID: 117886
Molecular Formular: C7H9N3S
Molecular Mass: 167.23146
Monoisotopic Mass: 167.0517183
SMILES and InChIs

SMILES:
N(C(=S)N)c1ncc(cc1)C
Canonical SMILES:
NC(=S)Nc1ccc(cn1)C
InChI:
InChI=1S/C7H9N3S/c1-5-2-3-6(9-4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
InChIKey:
GEYNPFWKKUCREI-UHFFFAOYSA-N

Cite this record

CBID:117886 http://www.chembase.cn/molecule-117886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methylpyridin-2-yl)thiourea
IUPAC Traditional name
5-methylpyridin-2-ylthiourea
Synonyms
N-(5-methylpyridin-2-yl)thiourea
CAS Number
131185-00-7
MDL Number
MFCD04117347
PubChem SID
162089719
PubChem CID
2760060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-1587 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.0362  H Acceptors
H Donor LogD (pH = 5.5) 1.6541835 
LogD (pH = 7.4) 1.6573491  Log P 1.6574867 
Molar Refractivity 50.7864 cm3 Polarizability 18.7437 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.595 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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