3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione

C14H16N4S — CID 45483761

IUPAC3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione
SMILESS=C1Nc2ccccc2CN1CCCn1ccnc1
InChIInChI=1S/C14H16N4S/c19-14-16-13-5-2-1-4-12(13)10-18(14)8-3-7-17-9-6-15-11-17/h1-2,4-6,9,11H,3,7-8,10H2,(H,16,19)
InChIKeyZIKKEYGWASHMMZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.49
Rot. Bonds4

About 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione

3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione (PubChem CID 45483761) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione
PubChem CID45483761
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione
SMILESS=C1Nc2ccccc2CN1CCCn1ccnc1
InChIInChI=1S/C14H16N4S/c19-14-16-13-5-2-1-4-12(13)10-18(14)8-3-7-17-9-6-15-11-17/h1-2,4-6,9,11H,3,7-8,10H2,(H,16,19)
InChIKeyZIKKEYGWASHMMZ-UHFFFAOYSA-N
XLogP2.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione (CID 45483761) is 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione is S=C1Nc2ccccc2CN1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione?
The InChIKey is ZIKKEYGWASHMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c19-14-16-13-5-2-1-4-12(13)10-18(14)8-3-7-17-9-6-15-11-17/h1-2,4-6,9,11H,3,7-8,10H2,(H,16,19).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione?
3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione has a molecular weight of 272.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 45483761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).