4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione

C13H17N3OS — CID 156591616

IUPAC4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione
SMILESCCOCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C13H17N3OS/c1-2-17-9-5-8-14-12-10-6-3-4-7-11(10)15-13(18)16-12/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,14,16,18)
InChIKeyYPWIEXAZCZTIMG-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.88
Rot. Bonds5

About 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione

4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione (PubChem CID 156591616) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione
PubChem CID156591616
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione
SMILESCCOCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C13H17N3OS/c1-2-17-9-5-8-14-12-10-6-3-4-7-11(10)15-13(18)16-12/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,14,16,18)
InChIKeyYPWIEXAZCZTIMG-UHFFFAOYSA-N
XLogP1.88
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.88
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-ethoxypropylimino)-4aH-quinazoline-2-thione?
The IUPAC name of 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione (CID 156591616) is 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione?
The canonical SMILES for 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione is CCOCCC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione?
The InChIKey is YPWIEXAZCZTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-17-9-5-8-14-12-10-6-3-4-7-11(10)15-13(18)16-12/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,14,16,18).
What are the key properties of 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione?
4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione has a molecular weight of 263.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylimino)-4aH-quinazoline-2-thione is sourced from PubChem (CID 156591616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).