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467-38-9 molecular structure
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5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

ChemBase ID: 129878
Molecular Formular: C12H20N2O2S
Molecular Mass: 256.3644
Monoisotopic Mass: 256.12454889
SMILES and InChIs

SMILES:
O=C1NC(=S)NC(=O)C1(C(CC)CCC)CC
Canonical SMILES:
CCCC(C1(CC)C(=O)NC(=S)NC1=O)CC
InChI:
InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey:
SSWATJQIZBUQQZ-UHFFFAOYSA-N

Cite this record

CBID:129878 http://www.chembase.cn/molecule-129878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
IUPAC Traditional name
5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Synonyms
JL-1014
Thiotetrabarbital
CAS Number
467-38-9
PubChem SID
162224164
PubChem CID
3083570
Chemspider ID
2340756
Wikipedia Title
Thiotetrabarbital

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.200392  H Acceptors
H Donor LogD (pH = 5.5) 3.219214 
LogD (pH = 7.4) 2.823128  Log P 3.2276895 
Molar Refractivity 70.5948 cm3 Polarizability 27.962938 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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