4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

C21H26N4O2S — CID 44522095

IUPAC4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCCN(CCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12)c1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-4-25(15-9-6-5-7-10-15)12-8-11-22-20-16-13-18(26-2)19(27-3)14-17(16)23-21(28)24-20/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H2,22,23,24,28)
InChIKeyLCLBTVVCAVJDCP-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.64
Rot. Bonds9

About 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione (PubChem CID 44522095) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
PubChem CID44522095
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCCN(CCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12)c1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-4-25(15-9-6-5-7-10-15)12-8-11-22-20-16-13-18(26-2)19(27-3)14-17(16)23-21(28)24-20/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H2,22,23,24,28)
InChIKeyLCLBTVVCAVJDCP-UHFFFAOYSA-N
XLogP4.64
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-6,7-dimethoxy-1H-quinazoline-2-thione?
The IUPAC name of 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione (CID 44522095) is 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
The canonical SMILES for 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione is CCN(CCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12)c1ccccc1.
What is the InChIKey of 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
The InChIKey is LCLBTVVCAVJDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-4-25(15-9-6-5-7-10-15)12-8-11-22-20-16-13-18(26-2)19(27-3)14-17(16)23-21(28)24-20/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione has a molecular weight of 398.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione is sourced from PubChem (CID 44522095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).