3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione

C15H22N2S — CID 46919422

IUPAC3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCCCCCCN1Cc2cc(C)ccc2NC1=S
InChIInChI=1S/C15H22N2S/c1-3-4-5-6-9-17-11-13-10-12(2)7-8-14(13)16-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3,(H,16,18)
InChIKeyHHVJWFBPFKKKNA-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.09
Rot. Bonds5

About 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione

3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione (PubChem CID 46919422) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione
PubChem CID46919422
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCCCCCCN1Cc2cc(C)ccc2NC1=S
InChIInChI=1S/C15H22N2S/c1-3-4-5-6-9-17-11-13-10-12(2)7-8-14(13)16-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3,(H,16,18)
InChIKeyHHVJWFBPFKKKNA-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.09
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 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione (CID 46919422) is 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione is CCCCCCN1Cc2cc(C)ccc2NC1=S.
What is the InChIKey of 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The InChIKey is HHVJWFBPFKKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-3-4-5-6-9-17-11-13-10-12(2)7-8-14(13)16-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3,(H,16,18).
What are the key properties of 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione?
3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione has a molecular weight of 262.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-methyl-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 46919422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).