2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H12N4OS2 — CID 133286994

IUPAC2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSCc1ccc(Nc2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C13H12N4OS2/c1-19-8-9-2-4-10(5-3-9)15-12-16-17-11(18)6-7-14-13(17)20-12/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDQCFOPMXGODFNU-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.76
Rot. Bonds4

About 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133286994) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133286994
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSCc1ccc(Nc2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C13H12N4OS2/c1-19-8-9-2-4-10(5-3-9)15-12-16-17-11(18)6-7-14-13(17)20-12/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDQCFOPMXGODFNU-UHFFFAOYSA-N
XLogP2.76
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(cyclohexylmethoxy)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133279536
2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133316471
2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133275856
2-(2-hydroxyethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 131160530
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
2-(1-cyclobutylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133417784
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95636435
2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133349957
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415084
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133287002
2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47087219
2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133286994) is 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSCc1ccc(Nc2nn3c(=O)ccnc3s2)cc1.
What is the InChIKey of 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DQCFOPMXGODFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-19-8-9-2-4-10(5-3-9)15-12-16-17-11(18)6-7-14-13(17)20-12/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 304.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfanylmethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133286994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).