6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine

C15H13ClN4S — CID 605622

IUPAC6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(SCc3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C15H13ClN4S/c16-10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)14(17)20-15(18)19-13/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyXEESTJDJEBGYQH-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.74
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine

6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine (PubChem CID 605622) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine
PubChem CID605622
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(SCc3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C15H13ClN4S/c16-10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)14(17)20-15(18)19-13/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyXEESTJDJEBGYQH-UHFFFAOYSA-N
XLogP3.74
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine (CID 605622) is 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine is Nc1nc(N)c2cc(SCc3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine?
The InChIKey is XEESTJDJEBGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)14(17)20-15(18)19-13/h1-7H,8H2,(H4,17,18,19,20).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine?
6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine has a molecular weight of 316.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]quinazoline-2,4-diamine is sourced from PubChem (CID 605622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).