Home > Compound List > Compound details
36479-17-1 molecular structure
click picture or here to close

6-(4-chlorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 114339
Molecular Formular: C10H7ClN2OS
Molecular Mass: 238.69338
Monoisotopic Mass: 237.99676153
SMILES and InChIs

SMILES:
[nH]1c(=S)[nH]c(cc1=O)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1cc(=O)[nH]c(=S)[nH]1
InChI:
InChI=1S/C10H7ClN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
InChIKey:
LTQWTYKQCZSHGX-UHFFFAOYSA-N

Cite this record

CBID:114339 http://www.chembase.cn/molecule-114339.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chlorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
6-(4-chlorophenyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
Synonyms
6-(4-chlorophenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CAS Number
36479-17-1
MDL Number
MFCD02157892
PubChem SID
162100637
PubChem CID
13370963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1967-0511 external link Add to cart Please log in.
Data Source Data ID
PubChem 13370963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.060182  H Acceptors
H Donor LogD (pH = 5.5) 1.9353473 
LogD (pH = 7.4) 1.8517175  Log P 1.9365278 
Molar Refractivity 64.4481 cm3 Polarizability 24.442627 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.097 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle