5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine

C15H13ClN4S — CID 593709

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C15H13ClN4S/c16-10-4-6-11(7-5-10)21-8-9-2-1-3-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyVNVQDZYVYSSSEG-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.74
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine

5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine (PubChem CID 593709) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine
PubChem CID593709
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1
InChIInChI=1S/C15H13ClN4S/c16-10-4-6-11(7-5-10)21-8-9-2-1-3-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyVNVQDZYVYSSSEG-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 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine (CID 593709) is 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine is Nc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine?
The InChIKey is VNVQDZYVYSSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-10-4-6-11(7-5-10)21-8-9-2-1-3-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20).
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine?
5-[(4-chlorophenyl)sulfanylmethyl]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 5-[(4-chlorophenyl)sulfanylmethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 593709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).