4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one

C13H12N4OS2 — CID 114585533

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3ccc(N)cc3s2)cc(=O)[nH]1
InChIInChI=1S/C13H12N4OS2/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-4-3-7(14)5-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18)
InChIKeyOXOLTIHGDNLVIW-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.68
Rot. Bonds3

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one

4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 114585533) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
PubChem CID114585533
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(Sc2nc3ccc(N)cc3s2)cc(=O)[nH]1
InChIInChI=1S/C13H12N4OS2/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-4-3-7(14)5-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18)
InChIKeyOXOLTIHGDNLVIW-UHFFFAOYSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585562
2-[(6-ethoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
CID 63589198
2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
CID 61371413
2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
CID 63589197
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one
CID 62929034
2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
CID 63237947
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-benzothiazol-6-amine
CID 63229248
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
CID 114574184
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one (CID 114585533) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(Sc2nc3ccc(N)cc3s2)cc(=O)[nH]1.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is OXOLTIHGDNLVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-2-10-16-11(18)6-12(17-10)20-13-15-8-4-3-7(14)5-9(8)19-13/h3-6H,2,14H2,1H3,(H,16,17,18).
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 304.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).