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3098-03-1 molecular structure
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heptylthiourea

ChemBase ID: 52124
Molecular Formular: C8H18N2S
Molecular Mass: 174.30692
Monoisotopic Mass: 174.11906959
SMILES and InChIs

SMILES:
N(C(=S)N)CCCCCCC
Canonical SMILES:
CCCCCCCNC(=S)N
InChI:
InChI=1S/C8H18N2S/c1-2-3-4-5-6-7-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)
InChIKey:
WNIKJRCOHYDZLL-UHFFFAOYSA-N

Cite this record

CBID:52124 http://www.chembase.cn/molecule-52124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptylthiourea
IUPAC Traditional name
heptylthiourea
Synonyms
1-Heptyl-2-thiourea
CAS Number
3098-03-1
MDL Number
MFCD00060472
PubChem SID
162056887
PubChem CID
2759263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056736 external link Add to cart Please log in.
Data Source Data ID
PubChem 2759263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.191987  H Acceptors
H Donor LogD (pH = 5.5) 2.4073157 
LogD (pH = 7.4) 2.4073153  Log P 2.4073167 
Molar Refractivity 53.7068 cm3 Polarizability 21.193058 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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