2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine

C16H14ClN3S — CID 12827448

IUPAC2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine
SMILESClc1nc(NCCSc2ccccc2)c2ccccc2n1
InChIInChI=1S/C16H14ClN3S/c17-16-19-14-9-5-4-8-13(14)15(20-16)18-10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyWGWZXDNTMLJJMP-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.49
Rot. Bonds5

About 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine

2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine (PubChem CID 12827448) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine
PubChem CID12827448
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine
SMILESClc1nc(NCCSc2ccccc2)c2ccccc2n1
InChIInChI=1S/C16H14ClN3S/c17-16-19-14-9-5-4-8-13(14)15(20-16)18-10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyWGWZXDNTMLJJMP-UHFFFAOYSA-N
XLogP4.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.49
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 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine?
The IUPAC name of 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine (CID 12827448) is 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine is Clc1nc(NCCSc2ccccc2)c2ccccc2n1.
What is the InChIKey of 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine?
The InChIKey is WGWZXDNTMLJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-16-19-14-9-5-4-8-13(14)15(20-16)18-10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine?
2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine has a molecular weight of 315.83 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-phenylsulfanylethyl)quinazolin-4-amine is sourced from PubChem (CID 12827448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).