6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione

C9H13N3O3S — CID 118091015

IUPAC6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCSc1c(/C=N\O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H13N3O3S/c1-4-16-8-6(5-10-15)7(13)11(2)9(14)12(8)3/h5,15H,4H2,1-3H3/b10-5-
InChIKeyRLTVBWDNCBYINU-YHYXMXQVSA-N
MW243.29 g/mol
LogP0.00
Rot. Bonds3

About 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione

6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 118091015) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID118091015
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCSc1c(/C=N\O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H13N3O3S/c1-4-16-8-6(5-10-15)7(13)11(2)9(14)12(8)3/h5,15H,4H2,1-3H3/b10-5-
InChIKeyRLTVBWDNCBYINU-YHYXMXQVSA-N
XLogP0.00
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 118091015) is 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione is CCSc1c(/C=N\O)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is RLTVBWDNCBYINU-YHYXMXQVSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4-16-8-6(5-10-15)7(13)11(2)9(14)12(8)3/h5,15H,4H2,1-3H3/b10-5-.
What are the key properties of 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 243.29 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-5-[(Z)-hydroxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 118091015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).