6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione

C14H13N3O2S2 — CID 17459392

IUPAC6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nc3ccccc3s2)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O2S2/c1-16-9(7-12(18)17(2)14(16)19)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-7H,8H2,1-2H3
InChIKeyYYRRALQBMCRMQY-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.99
Rot. Bonds3

About 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione

6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 17459392) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
PubChem CID17459392
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nc3ccccc3s2)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O2S2/c1-16-9(7-12(18)17(2)14(16)19)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-7H,8H2,1-2H3
InChIKeyYYRRALQBMCRMQY-UHFFFAOYSA-N
XLogP1.99
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrimidine-2,4-dione
CID 17437569
6-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427349
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479417
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 4192209

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione (CID 17459392) is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CSc2nc3ccccc3s2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YYRRALQBMCRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-16-9(7-12(18)17(2)14(16)19)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-7H,8H2,1-2H3.
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione?
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 319.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 17459392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).