4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one

C11H8N4OS2 — CID 135884459

IUPAC4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc3nsnc3c2)cc(=O)[nH]1
InChIInChI=1S/C11H8N4OS2/c1-17-11-12-8(5-10(16)13-11)6-2-3-7-9(4-6)15-18-14-7/h2-5H,1H3,(H,12,13,16)
InChIKeyHIUYMMSOACTRSS-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.16
Rot. Bonds2

About 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one

4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135884459) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135884459
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(-c2ccc3nsnc3c2)cc(=O)[nH]1
InChIInChI=1S/C11H8N4OS2/c1-17-11-12-8(5-10(16)13-11)6-2-3-7-9(4-6)15-18-14-7/h2-5H,1H3,(H,12,13,16)
InChIKeyHIUYMMSOACTRSS-UHFFFAOYSA-N
XLogP2.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135884459) is 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(-c2ccc3nsnc3c2)cc(=O)[nH]1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HIUYMMSOACTRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c1-17-11-12-8(5-10(16)13-11)6-2-3-7-9(4-6)15-18-14-7/h2-5H,1H3,(H,12,13,16).
What are the key properties of 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 276.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-5-yl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135884459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).