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333-49-3 molecular structure
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6-imino-1,6-dihydropyrimidine-2-thiol

ChemBase ID: 103554
Molecular Formular: C4H5N3S
Molecular Mass: 127.1676
Monoisotopic Mass: 127.02041818
SMILES and InChIs

SMILES:
Sc1nccc(=N)[nH]1
Canonical SMILES:
Sc1nccc(=N)[nH]1
InChI:
InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
InChIKey:
DCPSTSVLRXOYGS-UHFFFAOYSA-N

Cite this record

CBID:103554 http://www.chembase.cn/molecule-103554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-imino-1,6-dihydropyrimidine-2-thiol
IUPAC Traditional name
4-imino-3H-pyrimidine-2-thiol
Synonyms
4-Amino-2-thiopyrimidine
4-Amino-2-mercaptopyrimidine
2-THIOCYTOSINE
CAS Number
333-49-3
EC Number
206-374-3
PubChem SID
162091372
PubChem CID
2724245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152126 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.915495  H Acceptors
H Donor LogD (pH = 5.5) 1.2420061 
LogD (pH = 7.4) 1.2430252  Log P 1.243061 
Molar Refractivity 45.09 cm3 Polarizability 12.814998 Å3
Polar Surface Area 48.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
~99% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152126 external link
Crystalline
Purity: ~99%
Usefulreagent for transcription and translation studies.

REFERENCES

REFERENCES

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  • • Rackwitz, H.R. and Scheit, K.H., Eur. J. Biochem., 72: 191, (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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