4-prop-2-enylimino-4aH-quinazoline-2-thione

C11H11N3S — CID 156589630

IUPAC4-prop-2-enylimino-4aH-quinazoline-2-thione
SMILESC=CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C11H11N3S/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(15)14-10/h2-6,8H,1,7H2,(H,12,14,15)
InChIKeyRKVSZHDDPFYXEW-UHFFFAOYSA-N
MW217.30 g/mol
LogP1.64
Rot. Bonds2

About 4-prop-2-enylimino-4aH-quinazoline-2-thione

4-prop-2-enylimino-4aH-quinazoline-2-thione (PubChem CID 156589630) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-prop-2-enylimino-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-prop-2-enylimino-4aH-quinazoline-2-thione
PubChem CID156589630
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-prop-2-enylimino-4aH-quinazoline-2-thione
SMILESC=CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C11H11N3S/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(15)14-10/h2-6,8H,1,7H2,(H,12,14,15)
InChIKeyRKVSZHDDPFYXEW-UHFFFAOYSA-N
XLogP1.64
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylimino-4aH-quinazoline-2-thione?
The IUPAC name of 4-prop-2-enylimino-4aH-quinazoline-2-thione (CID 156589630) is 4-prop-2-enylimino-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-prop-2-enylimino-4aH-quinazoline-2-thione?
The canonical SMILES for 4-prop-2-enylimino-4aH-quinazoline-2-thione is C=CC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-prop-2-enylimino-4aH-quinazoline-2-thione?
The InChIKey is RKVSZHDDPFYXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(15)14-10/h2-6,8H,1,7H2,(H,12,14,15).
What are the key properties of 4-prop-2-enylimino-4aH-quinazoline-2-thione?
4-prop-2-enylimino-4aH-quinazoline-2-thione has a molecular weight of 217.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylimino-4aH-quinazoline-2-thione is sourced from PubChem (CID 156589630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).