1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione

C13H13N3O3S — CID 123549149

IUPAC1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCn1c(Sc2ccccc2)c(CN=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13N3O3S/c1-15-11(17)10(8-14-19)12(16(2)13(15)18)20-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyBBRTXOJPTLXBFN-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.50
Rot. Bonds4

About 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione

1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 123549149) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID123549149
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCn1c(Sc2ccccc2)c(CN=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13N3O3S/c1-15-11(17)10(8-14-19)12(16(2)13(15)18)20-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyBBRTXOJPTLXBFN-UHFFFAOYSA-N
XLogP1.50
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Ethoxymethyl-6-(phenylthio)thymine
CID 452928
6-(Phenylthio)thymine
CID 454564
1-Methoxymethyl-6-(phenylthio)thymine
CID 454545
1-Methyl-6-(phenylthio)thymine
CID 454566
5-Ethyl-1-isobutyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione
CID 44356248
1-Ethoxy-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 76324094
1-Propoxymethyl-6-(phenylthio)thymine
CID 452929
1-Ethyl-6-(phenylthio)thymine
CID 454567
1-Butyl-6-(phenylthio)thymine
CID 454568
1-Methoxy-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 76309518
5-Methyl-6-phenylsulfanyl-1-propoxypyrimidine-2,4-dione
CID 76324091
1-Ethyl-6-(4-fluorophenyl)sulfanyl-3-hydroxypyrimidine-2,4-dione
CID 164625951

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione (CID 123549149) is 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione is Cn1c(Sc2ccccc2)c(CN=O)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is BBRTXOJPTLXBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-15-11(17)10(8-14-19)12(16(2)13(15)18)20-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 291.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(nitrosomethyl)-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 123549149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).