4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione

C14H19N3OS — CID 156591250

IUPAC4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione
SMILESCC(C)OCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C14H19N3OS/c1-10(2)18-9-5-8-15-13-11-6-3-4-7-12(11)16-14(19)17-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,15,17,19)
InChIKeyAWRGLHLECBWVLG-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.27
Rot. Bonds5

About 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione

4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione (PubChem CID 156591250) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione
PubChem CID156591250
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione
SMILESCC(C)OCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C14H19N3OS/c1-10(2)18-9-5-8-15-13-11-6-3-4-7-12(11)16-14(19)17-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,15,17,19)
InChIKeyAWRGLHLECBWVLG-UHFFFAOYSA-N
XLogP2.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione?
The IUPAC name of 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione (CID 156591250) is 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione?
The canonical SMILES for 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione is CC(C)OCCC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione?
The InChIKey is AWRGLHLECBWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(2)18-9-5-8-15-13-11-6-3-4-7-12(11)16-14(19)17-13/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,15,17,19).
What are the key properties of 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione?
4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione has a molecular weight of 277.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yloxypropylimino)-4aH-quinazoline-2-thione is sourced from PubChem (CID 156591250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).