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53347-39-0 molecular structure
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1-amino-3-pentylthiourea

ChemBase ID: 236416
Molecular Formular: C6H15N3S
Molecular Mass: 161.2684
Monoisotopic Mass: 161.0986685
SMILES and InChIs

SMILES:
C(=S)(NN)NCCCCC
Canonical SMILES:
CCCCCNC(=S)NN
InChI:
InChI=1S/C6H15N3S/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10)
InChIKey:
XNTMPLHUDNWDCQ-UHFFFAOYSA-N

Cite this record

CBID:236416 http://www.chembase.cn/molecule-236416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-pentylthiourea
IUPAC Traditional name
1-amino-3-pentylthiourea
Synonyms
N-pentylhydrazinecarbothioamide
CAS Number
53347-39-0
MDL Number
MFCD06358019
PubChem SID
164292326
PubChem CID
2513311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10362 external link Add to cart Please log in.
Data Source Data ID
PubChem 2513311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.007554  H Acceptors
H Donor LogD (pH = 5.5) 1.2120945 
LogD (pH = 7.4) 1.2215813  Log P 1.2217038 
Molar Refractivity 48.9889 cm3 Polarizability 18.924986 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.94 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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