4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione

C19H22N4S — CID 4215619

IUPAC4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
SMILESCCN(CCCNc1nc(=S)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H22N4S/c1-2-23(15-9-4-3-5-10-15)14-8-13-20-18-16-11-6-7-12-17(16)21-19(24)22-18/h3-7,9-12H,2,8,13-14H2,1H3,(H2,20,21,22,24)
InChIKeyWMCUXLWSUIQCFW-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.62
Rot. Bonds7

About 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione

4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione (PubChem CID 4215619) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
PubChem CID4215619
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
SMILESCCN(CCCNc1nc(=S)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H22N4S/c1-2-23(15-9-4-3-5-10-15)14-8-13-20-18-16-11-6-7-12-17(16)21-19(24)22-18/h3-7,9-12H,2,8,13-14H2,1H3,(H2,20,21,22,24)
InChIKeyWMCUXLWSUIQCFW-UHFFFAOYSA-N
XLogP4.62
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione?
The IUPAC name of 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione (CID 4215619) is 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione is CCN(CCCNc1nc(=S)[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione?
The InChIKey is WMCUXLWSUIQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-23(15-9-4-3-5-10-15)14-8-13-20-18-16-11-6-7-12-17(16)21-19(24)22-18/h3-7,9-12H,2,8,13-14H2,1H3,(H2,20,21,22,24).
What are the key properties of 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione?
4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione has a molecular weight of 338.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 4215619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).