5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C8H10N4OS — CID 59186739

IUPAC5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(C(C)C)C(=O)N=C2SC=NN21
InChIInChI=1S/C8H10N4OS/c1-4(2)5-6(9)12-8(11-7(5)13)14-3-10-12/h3-5,9H,1-2H3/b9-6-
InChIKeyJCFZLZRPPBAMIM-TWGQIWQCSA-N
MW210.26 g/mol
LogP1.12
Rot. Bonds1

About 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 59186739) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID59186739
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(C(C)C)C(=O)N=C2SC=NN21
InChIInChI=1S/C8H10N4OS/c1-4(2)5-6(9)12-8(11-7(5)13)14-3-10-12/h3-5,9H,1-2H3/b9-6-
InChIKeyJCFZLZRPPBAMIM-TWGQIWQCSA-N
XLogP1.12
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.12
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

ethane;5-imino-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 143743983
(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
(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
4-imino-5-(5-methylthiophen-2-yl)-1-propan-2-ylimidazolidin-2-one
CID 138390641
(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-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 7316182

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 59186739) is 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(C(C)C)C(=O)N=C2SC=NN21.
What is the InChIKey of 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JCFZLZRPPBAMIM-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-4(2)5-6(9)12-8(11-7(5)13)14-3-10-12/h3-5,9H,1-2H3/b9-6-.
What are the key properties of 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 210.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 59186739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).