3-quinazolin-2-ylprop-1-ene-1-thiol

C11H10N2S — CID 173230553

IUPAC3-quinazolin-2-ylprop-1-ene-1-thiol
SMILESSC=CCc1ncc2ccccc2n1
InChIInChI=1S/C11H10N2S/c14-7-3-6-11-12-8-9-4-1-2-5-10(9)13-11/h1-5,7-8,14H,6H2
InChIKeyGHUMRAQBNFQORC-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.62
Rot. Bonds2

About 3-quinazolin-2-ylprop-1-ene-1-thiol

3-quinazolin-2-ylprop-1-ene-1-thiol (PubChem CID 173230553) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-quinazolin-2-ylprop-1-ene-1-thiol.

Molecular Properties

Compound Name3-quinazolin-2-ylprop-1-ene-1-thiol
PubChem CID173230553
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-quinazolin-2-ylprop-1-ene-1-thiol
SMILESSC=CCc1ncc2ccccc2n1
InChIInChI=1S/C11H10N2S/c14-7-3-6-11-12-8-9-4-1-2-5-10(9)13-11/h1-5,7-8,14H,6H2
InChIKeyGHUMRAQBNFQORC-UHFFFAOYSA-N
XLogP2.62
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-quinazolin-2-ylprop-1-ene-1-thiol?
The IUPAC name of 3-quinazolin-2-ylprop-1-ene-1-thiol (CID 173230553) is 3-quinazolin-2-ylprop-1-ene-1-thiol.
What is the SMILES notation for 3-quinazolin-2-ylprop-1-ene-1-thiol?
The canonical SMILES for 3-quinazolin-2-ylprop-1-ene-1-thiol is SC=CCc1ncc2ccccc2n1.
What is the InChIKey of 3-quinazolin-2-ylprop-1-ene-1-thiol?
The InChIKey is GHUMRAQBNFQORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c14-7-3-6-11-12-8-9-4-1-2-5-10(9)13-11/h1-5,7-8,14H,6H2.
What are the key properties of 3-quinazolin-2-ylprop-1-ene-1-thiol?
3-quinazolin-2-ylprop-1-ene-1-thiol has a molecular weight of 202.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinazolin-2-ylprop-1-ene-1-thiol is sourced from PubChem (CID 173230553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).