N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine

C16H14BrN3S — CID 12928950

IUPACN-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine
SMILESBrc1ccc(SCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C16H14BrN3S/c17-12-5-7-13(8-6-12)21-10-9-18-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11H,9-10H2,(H,18,19,20)
InChIKeyNNTNUHUNFAYQAI-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.60
Rot. Bonds5

About N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine

N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine (PubChem CID 12928950) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine
PubChem CID12928950
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC NameN-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine
SMILESBrc1ccc(SCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C16H14BrN3S/c17-12-5-7-13(8-6-12)21-10-9-18-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11H,9-10H2,(H,18,19,20)
InChIKeyNNTNUHUNFAYQAI-UHFFFAOYSA-N
XLogP4.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine (CID 12928950) is N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine is Brc1ccc(SCCNc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine?
The InChIKey is NNTNUHUNFAYQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-12-5-7-13(8-6-12)21-10-9-18-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11H,9-10H2,(H,18,19,20).
What are the key properties of N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine?
N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine has a molecular weight of 360.28 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylethyl]quinazolin-4-amine is sourced from PubChem (CID 12928950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).