4-propan-2-ylimino-4aH-quinazoline-2-thione

C11H13N3S — CID 167998473

IUPAC4-propan-2-ylimino-4aH-quinazoline-2-thione
SMILESCC(C)/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C11H13N3S/c1-7(2)12-10-8-5-3-4-6-9(8)13-11(15)14-10/h3-8H,1-2H3,(H,12,14,15)
InChIKeyZMLJBXXDVUEYAM-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.86
Rot. Bonds1

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

4-propan-2-ylimino-4aH-quinazoline-2-thione (PubChem CID 167998473) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-propan-2-ylimino-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-propan-2-ylimino-4aH-quinazoline-2-thione
PubChem CID167998473
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-propan-2-ylimino-4aH-quinazoline-2-thione
SMILESCC(C)/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C11H13N3S/c1-7(2)12-10-8-5-3-4-6-9(8)13-11(15)14-10/h3-8H,1-2H3,(H,12,14,15)
InChIKeyZMLJBXXDVUEYAM-UHFFFAOYSA-N
XLogP1.86
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.86
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-propan-2-ylimino-4aH-quinazoline-2-thione?
The IUPAC name of 4-propan-2-ylimino-4aH-quinazoline-2-thione (CID 167998473) is 4-propan-2-ylimino-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-propan-2-ylimino-4aH-quinazoline-2-thione?
The canonical SMILES for 4-propan-2-ylimino-4aH-quinazoline-2-thione is CC(C)/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-propan-2-ylimino-4aH-quinazoline-2-thione?
The InChIKey is ZMLJBXXDVUEYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7(2)12-10-8-5-3-4-6-9(8)13-11(15)14-10/h3-8H,1-2H3,(H,12,14,15).
What are the key properties of 4-propan-2-ylimino-4aH-quinazoline-2-thione?
4-propan-2-ylimino-4aH-quinazoline-2-thione has a molecular weight of 219.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylimino-4aH-quinazoline-2-thione is sourced from PubChem (CID 167998473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).