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6610-31-7 molecular structure
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1-amino-3-butylthiourea

ChemBase ID: 52059
Molecular Formular: C5H13N3S
Molecular Mass: 147.24182
Monoisotopic Mass: 147.08301843
SMILES and InChIs

SMILES:
NNC(=S)NCCCC
Canonical SMILES:
CCCCNC(=S)NN
InChI:
InChI=1S/C5H13N3S/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKey:
KNGDMOLRXYKGAD-UHFFFAOYSA-N

Cite this record

CBID:52059 http://www.chembase.cn/molecule-52059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-butylthiourea
3-amino-1-butylthiourea
IUPAC Traditional name
1-amino-3-butylthiourea
3-amino-1-butylthiourea
Synonyms
4-Butyl-3-thiosemicarbazide
4-BUTYLTHIOSEMICARBAZIDE
CAS Number
6610-31-7
MDL Number
MFCD00041307
PubChem SID
162056822
PubChem CID
1810303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1810303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.007453  H Acceptors
H Donor LogD (pH = 5.5) 0.7675258 
LogD (pH = 7.4) 0.7770127  Log P 0.77713513 
Molar Refractivity 44.3879 cm3 Polarizability 17.080416 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74.5°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211687 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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