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30837-62-8 molecular structure
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2,3-dihydro-1H-perimidine-2-thione

ChemBase ID: 232116
Molecular Formular: C11H8N2S
Molecular Mass: 200.25962
Monoisotopic Mass: 200.04081927
SMILES and InChIs

SMILES:
c1(=S)[nH]c2c3c([nH]1)cccc3ccc2
Canonical SMILES:
S=c1[nH]c2cccc3c2c([nH]1)ccc3
InChI:
InChI=1S/C11H8N2S/c14-11-12-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H,(H2,12,13,14)
InChIKey:
ZASDGLJUXIVFDL-UHFFFAOYSA-N

Cite this record

CBID:232116 http://www.chembase.cn/molecule-232116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-perimidine-2-thione
IUPAC Traditional name
1,3-dihydroperimidine-2-thione
Synonyms
1H,3H-Perimidine-2-thione
CAS Number
30837-62-8
MDL Number
MFCD01110016
PubChem SID
164288026
PubChem CID
723643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06270 external link Add to cart Please log in.
Data Source Data ID
PubChem 723643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.0750065  H Acceptors
H Donor LogD (pH = 5.5) 3.0236588 
LogD (pH = 7.4) 2.9429471  Log P 3.0247557 
Molar Refractivity 64.4359 cm3 Polarizability 24.75558 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.322 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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