5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine

C18H20N4S — CID 3537

IUPAC5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine
SMILESCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIInChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
InChIKeyMNYDVPDMLAJJPB-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.24
Rot. Bonds2

About 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine

5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine (PubChem CID 3537) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine
PubChem CID3537
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine
SMILESCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIInChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
InChIKeyMNYDVPDMLAJJPB-UHFFFAOYSA-N
XLogP4.24
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine?
The IUPAC name of 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine (CID 3537) is 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine is CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine?
The InChIKey is MNYDVPDMLAJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22).
What are the key properties of 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine?
5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine has a molecular weight of 324.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine is sourced from PubChem (CID 3537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).