4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine

C17H17N3S — CID 154004853

IUPAC4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine
SMILESCc1cccc(SCCc2nc(N)nc3ccccc23)c1
InChIInChI=1S/C17H17N3S/c1-12-5-4-6-13(11-12)21-10-9-16-14-7-2-3-8-15(14)19-17(18)20-16/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyIUPADAYEMNMEAX-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.86
Rot. Bonds4

About 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine

4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine (PubChem CID 154004853) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine
PubChem CID154004853
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine
SMILESCc1cccc(SCCc2nc(N)nc3ccccc23)c1
InChIInChI=1S/C17H17N3S/c1-12-5-4-6-13(11-12)21-10-9-16-14-7-2-3-8-15(14)19-17(18)20-16/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
InChIKeyIUPADAYEMNMEAX-UHFFFAOYSA-N
XLogP3.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine?
The IUPAC name of 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine (CID 154004853) is 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine.
What is the SMILES notation for 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine?
The canonical SMILES for 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine is Cc1cccc(SCCc2nc(N)nc3ccccc23)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine?
The InChIKey is IUPADAYEMNMEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-5-4-6-13(11-12)21-10-9-16-14-7-2-3-8-15(14)19-17(18)20-16/h2-8,11H,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine?
4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine has a molecular weight of 295.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)sulfanylethyl]quinazolin-2-amine is sourced from PubChem (CID 154004853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).