6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione

C19H22N2S — CID 46232700

IUPAC6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCCCc1ccccc1)C(=S)N2
InChIInChI=1S/C19H22N2S/c1-15-10-11-18-17(13-15)14-21(19(22)20-18)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,20,22)
InChIKeyNMQISGMVIJCFNR-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.53
Rot. Bonds5

About 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione

6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione (PubChem CID 46232700) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione
PubChem CID46232700
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCCCc1ccccc1)C(=S)N2
InChIInChI=1S/C19H22N2S/c1-15-10-11-18-17(13-15)14-21(19(22)20-18)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,20,22)
InChIKeyNMQISGMVIJCFNR-UHFFFAOYSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione (CID 46232700) is 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione is Cc1ccc2c(c1)CN(CCCCc1ccccc1)C(=S)N2.
What is the InChIKey of 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione?
The InChIKey is NMQISGMVIJCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-15-10-11-18-17(13-15)14-21(19(22)20-18)12-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,20,22).
What are the key properties of 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione?
6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione has a molecular weight of 310.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-phenylbutyl)-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 46232700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).