4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline

C18H17N3O2S — CID 898961

IUPAC4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1
InChIInChI=1S/C18H17N3O2S/c1-11-8-12(2)17-16(9-11)13(3)19-18(20-17)24-10-14-4-6-15(7-5-14)21(22)23/h4-9H,10H2,1-3H3
InChIKeyAEMGPSGMTWMFSS-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.76
Rot. Bonds4

About 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline

4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 898961) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID898961
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1
InChIInChI=1S/C18H17N3O2S/c1-11-8-12(2)17-16(9-11)13(3)19-18(20-17)24-10-14-4-6-15(7-5-14)21(22)23/h4-9H,10H2,1-3H3
InChIKeyAEMGPSGMTWMFSS-UHFFFAOYSA-N
XLogP4.76
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline (CID 898961) is 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline is Cc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1.
What is the InChIKey of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is AEMGPSGMTWMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11-8-12(2)17-16(9-11)13(3)19-18(20-17)24-10-14-4-6-15(7-5-14)21(22)23/h4-9H,10H2,1-3H3.
What are the key properties of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline?
4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 339.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 898961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).