6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C14H18ClN3OS — CID 3241011

IUPAC6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H18ClN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyRQVWKVOCNDMZNH-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.05
Rot. Bonds5

About 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3241011) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3241011
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H18ClN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyRQVWKVOCNDMZNH-UHFFFAOYSA-N
XLogP3.05
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 3241011) is 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is CCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RQVWKVOCNDMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20).
What are the key properties of 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 311.84 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3241011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).