S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate

C14H14N2O4S — CID 135494915

IUPACS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C14H14N2O4S/c1-8-4-12(17)16-14(15-8)21-13(18)9-5-10(19-2)7-11(6-9)20-3/h4-7H,1-3H3,(H,15,16,17)
InChIKeyAEUJTUDPBSRISH-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.03
Rot. Bonds4

About S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate

S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate (PubChem CID 135494915) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
PubChem CID135494915
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C14H14N2O4S/c1-8-4-12(17)16-14(15-8)21-13(18)9-5-10(19-2)7-11(6-9)20-3/h4-7H,1-3H3,(H,15,16,17)
InChIKeyAEUJTUDPBSRISH-UHFFFAOYSA-N
XLogP2.03
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The IUPAC name of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate (CID 135494915) is S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The canonical SMILES for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate is COc1cc(OC)cc(C(=O)Sc2nc(C)cc(=O)[nH]2)c1.
What is the InChIKey of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The InChIKey is AEUJTUDPBSRISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-4-12(17)16-14(15-8)21-13(18)9-5-10(19-2)7-11(6-9)20-3/h4-7H,1-3H3,(H,15,16,17).
What are the key properties of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate has a molecular weight of 306.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate is sourced from PubChem (CID 135494915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).