ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C8H12N4OS — CID 143743983

IUPACethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCC.[H]/N=C1\C(C)C(=O)N=C2SC=NN21
InChIInChI=1S/C6H6N4OS.C2H6/c1-3-4(7)10-6(9-5(3)11)12-2-8-10;1-2/h2-3,7H,1H3;1-2H3/b7-4+;
InChIKeyMDECZUMLAOMOPK-KQGICBIGSA-N
MW212.28 g/mol
LogP1.51
Rot. Bonds

About ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 143743983) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Nameethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID143743983
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Nameethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCC.[H]/N=C1\C(C)C(=O)N=C2SC=NN21
InChIInChI=1S/C6H6N4OS.C2H6/c1-3-4(7)10-6(9-5(3)11)12-2-8-10;1-2/h2-3,7H,1H3;1-2H3/b7-4+;
InChIKeyMDECZUMLAOMOPK-KQGICBIGSA-N
XLogP1.51
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 59186739
(6S)-5-imino-2,6-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 134175528
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562
5-imino-4-methylpyrazol-3-one
CID 57240701
(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2014842
[4-[(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 71949160
(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048753
(6E)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252955
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041932
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2187864
6-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4589614
3-methyl-5-sulfanylpyrrolidine-2,4-dione
CID 141241085

Frequently Asked Questions

What is the IUPAC name of ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 143743983) is ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CC.[H]/N=C1\C(C)C(=O)N=C2SC=NN21.
What is the InChIKey of ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MDECZUMLAOMOPK-KQGICBIGSA-N. The full InChI is InChI=1S/C6H6N4OS.C2H6/c1-3-4(7)10-6(9-5(3)11)12-2-8-10;1-2/h2-3,7H,1H3;1-2H3/b7-4+;.
What are the key properties of ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 212.28 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 143743983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).