2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine

C16H15N3S — CID 27913615

IUPAC2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
SMILESCc1ccc(SCc2nc(N)c3ccccc3n2)cc1
InChIInChI=1S/C16H15N3S/c1-11-6-8-12(9-7-11)20-10-15-18-14-5-3-2-4-13(14)16(17)19-15/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyJRDBOIWADDCXSQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.81
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine

2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine (PubChem CID 27913615) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
PubChem CID27913615
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
SMILESCc1ccc(SCc2nc(N)c3ccccc3n2)cc1
InChIInChI=1S/C16H15N3S/c1-11-6-8-12(9-7-11)20-10-15-18-14-5-3-2-4-13(14)16(17)19-15/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyJRDBOIWADDCXSQ-UHFFFAOYSA-N
XLogP3.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine (CID 27913615) is 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine is Cc1ccc(SCc2nc(N)c3ccccc3n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The InChIKey is JRDBOIWADDCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-6-8-12(9-7-11)20-10-15-18-14-5-3-2-4-13(14)16(17)19-15/h2-9H,10H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine has a molecular weight of 281.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 27913615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).