4-butan-2-ylimino-4aH-quinazoline-2-thione

C12H15N3S — CID 167997483

IUPAC4-butan-2-ylimino-4aH-quinazoline-2-thione
SMILESCCC(C)/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C12H15N3S/c1-3-8(2)13-11-9-6-4-5-7-10(9)14-12(16)15-11/h4-9H,3H2,1-2H3,(H,13,15,16)
InChIKeySKHVXVQMEDJOIZ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.25
Rot. Bonds2

About 4-butan-2-ylimino-4aH-quinazoline-2-thione

4-butan-2-ylimino-4aH-quinazoline-2-thione (PubChem CID 167997483) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-butan-2-ylimino-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-butan-2-ylimino-4aH-quinazoline-2-thione
PubChem CID167997483
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-butan-2-ylimino-4aH-quinazoline-2-thione
SMILESCCC(C)/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C12H15N3S/c1-3-8(2)13-11-9-6-4-5-7-10(9)14-12(16)15-11/h4-9H,3H2,1-2H3,(H,13,15,16)
InChIKeySKHVXVQMEDJOIZ-UHFFFAOYSA-N
XLogP2.25
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-ylimino-4aH-quinazoline-2-thione?
The IUPAC name of 4-butan-2-ylimino-4aH-quinazoline-2-thione (CID 167997483) is 4-butan-2-ylimino-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-butan-2-ylimino-4aH-quinazoline-2-thione?
The canonical SMILES for 4-butan-2-ylimino-4aH-quinazoline-2-thione is CCC(C)/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-butan-2-ylimino-4aH-quinazoline-2-thione?
The InChIKey is SKHVXVQMEDJOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-8(2)13-11-9-6-4-5-7-10(9)14-12(16)15-11/h4-9H,3H2,1-2H3,(H,13,15,16).
What are the key properties of 4-butan-2-ylimino-4aH-quinazoline-2-thione?
4-butan-2-ylimino-4aH-quinazoline-2-thione has a molecular weight of 233.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylimino-4aH-quinazoline-2-thione is sourced from PubChem (CID 167997483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).