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

C16H24N2S — CID 46919423

IUPAC3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCCCCCCCN1Cc2cc(C)ccc2NC1=S
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-10-18-12-14-11-13(2)8-9-15(14)17-16(18)19/h8-9,11H,3-7,10,12H2,1-2H3,(H,17,19)
InChIKeyRDQDEZQEBWSCBM-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.48
Rot. Bonds6

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

3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione (PubChem CID 46919423) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione
PubChem CID46919423
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCCCCCCCN1Cc2cc(C)ccc2NC1=S
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-10-18-12-14-11-13(2)8-9-15(14)17-16(18)19/h8-9,11H,3-7,10,12H2,1-2H3,(H,17,19)
InChIKeyRDQDEZQEBWSCBM-UHFFFAOYSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.48
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-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione (CID 46919423) is 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione is CCCCCCCN1Cc2cc(C)ccc2NC1=S.
What is the InChIKey of 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione?
The InChIKey is RDQDEZQEBWSCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-3-4-5-6-7-10-18-12-14-11-13(2)8-9-15(14)17-16(18)19/h8-9,11H,3-7,10,12H2,1-2H3,(H,17,19).
What are the key properties of 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione?
3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione has a molecular weight of 276.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6-methyl-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 46919423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).