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

C12H15N3OS — CID 167998719

IUPAC4-(3-methoxypropylimino)-4aH-quinazoline-2-thione
SMILESCOCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C12H15N3OS/c1-16-8-4-7-13-11-9-5-2-3-6-10(9)14-12(17)15-11/h2-3,5-6,9H,4,7-8H2,1H3,(H,13,15,17)
InChIKeyGZUXNVJGZSMCFA-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.49
Rot. Bonds4

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

4-(3-methoxypropylimino)-4aH-quinazoline-2-thione (PubChem CID 167998719) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-methoxypropylimino)-4aH-quinazoline-2-thione
PubChem CID167998719
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(3-methoxypropylimino)-4aH-quinazoline-2-thione
SMILESCOCCC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C12H15N3OS/c1-16-8-4-7-13-11-9-5-2-3-6-10(9)14-12(17)15-11/h2-3,5-6,9H,4,7-8H2,1H3,(H,13,15,17)
InChIKeyGZUXNVJGZSMCFA-UHFFFAOYSA-N
XLogP1.49
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.49
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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Related Compounds

4-prop-2-enylimino-4aH-quinazoline-2-thione
CID 156589630
4-{[3-(Propan-2-yloxy)propyl]amino}-1,2-dihydroquinazoline-2-thione
CID 156591250
4-[(3-Ethoxypropyl)amino]-1,2-dihydroquinazoline-2-thione
CID 156591616
4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione
CID 167997357
4-butan-2-ylimino-4aH-quinazoline-2-thione
CID 167997483
4-butylimino-4aH-quinazoline-2-thione
CID 167997594
4-propan-2-ylimino-4aH-quinazoline-2-thione
CID 167998473

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione?
The IUPAC name of 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione (CID 167998719) is 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione?
The canonical SMILES for 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione is COCCC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione?
The InChIKey is GZUXNVJGZSMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-8-4-7-13-11-9-5-2-3-6-10(9)14-12(17)15-11/h2-3,5-6,9H,4,7-8H2,1H3,(H,13,15,17).
What are the key properties of 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione?
4-(3-methoxypropylimino)-4aH-quinazoline-2-thione has a molecular weight of 249.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylimino)-4aH-quinazoline-2-thione is sourced from PubChem (CID 167998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).