4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol

C10H14N2O2S — CID 170478677

IUPAC4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
SMILESCOc1ncc(C=CCCS)c(OC)n1
InChIInChI=1S/C10H14N2O2S/c1-13-9-8(5-3-4-6-15)7-11-10(12-9)14-2/h3,5,7,15H,4,6H2,1-2H3
InChIKeyFAQMYMBDTDRZQV-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds5

About 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol

4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol (PubChem CID 170478677) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
PubChem CID170478677
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
SMILESCOc1ncc(C=CCCS)c(OC)n1
InChIInChI=1S/C10H14N2O2S/c1-13-9-8(5-3-4-6-15)7-11-10(12-9)14-2/h3,5,7,15H,4,6H2,1-2H3
InChIKeyFAQMYMBDTDRZQV-UHFFFAOYSA-N
XLogP1.83
TPSA44.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol (CID 170478677) is 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol is COc1ncc(C=CCCS)c(OC)n1.
What is the InChIKey of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol?
The InChIKey is FAQMYMBDTDRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-13-9-8(5-3-4-6-15)7-11-10(12-9)14-2/h3,5,7,15H,4,6H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol?
4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol has a molecular weight of 226.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170478677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).