2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione

C20H23N3S2 — CID 6620633

IUPAC2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione
SMILESCCN(CC)CCSc1nc2ccccc2c(=S)n1-c1ccccc1
InChIInChI=1S/C20H23N3S2/c1-3-22(4-2)14-15-25-20-21-18-13-9-8-12-17(18)19(24)23(20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyIIYNPFDZSWDMKO-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.19
Rot. Bonds7

About 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione

2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione (PubChem CID 6620633) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione
PubChem CID6620633
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione
SMILESCCN(CC)CCSc1nc2ccccc2c(=S)n1-c1ccccc1
InChIInChI=1S/C20H23N3S2/c1-3-22(4-2)14-15-25-20-21-18-13-9-8-12-17(18)19(24)23(20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyIIYNPFDZSWDMKO-UHFFFAOYSA-N
XLogP5.19
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione (CID 6620633) is 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione is CCN(CC)CCSc1nc2ccccc2c(=S)n1-c1ccccc1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione?
The InChIKey is IIYNPFDZSWDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-3-22(4-2)14-15-25-20-21-18-13-9-8-12-17(18)19(24)23(20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione?
2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione has a molecular weight of 369.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione is sourced from PubChem (CID 6620633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).