6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione

C20H24N2S — CID 46232664

IUPAC6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccc(C(C)C)cc1)C(=S)N2
InChIInChI=1S/C20H24N2S/c1-14(2)17-7-5-16(6-8-17)10-11-22-13-18-12-15(3)4-9-19(18)21-20(22)23/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyFPGMPAGKDITKHT-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.87
Rot. Bonds4

About 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione

6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione (PubChem CID 46232664) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione
PubChem CID46232664
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccc(C(C)C)cc1)C(=S)N2
InChIInChI=1S/C20H24N2S/c1-14(2)17-7-5-16(6-8-17)10-11-22-13-18-12-15(3)4-9-19(18)21-20(22)23/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyFPGMPAGKDITKHT-UHFFFAOYSA-N
XLogP4.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione (CID 46232664) is 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione is Cc1ccc2c(c1)CN(CCc1ccc(C(C)C)cc1)C(=S)N2.
What is the InChIKey of 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione?
The InChIKey is FPGMPAGKDITKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-14(2)17-7-5-16(6-8-17)10-11-22-13-18-12-15(3)4-9-19(18)21-20(22)23/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23).
What are the key properties of 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione?
6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione has a molecular weight of 324.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 46232664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).