6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride

C13H17Cl2N3OS — CID 56956282

IUPAC6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
SMILESCN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl
InChIInChI=1S/C13H16ClN3OS.ClH/c1-16(2)6-3-7-17-12(18)10-8-9(14)4-5-11(10)15-13(17)19;/h4-5,8H,3,6-7H2,1-2H3,(H,15,19);1H
InChIKeyDGVYQMIBXOXZQA-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.09
Rot. Bonds4

About 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride

6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride (PubChem CID 56956282) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
PubChem CID56956282
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
SMILESCN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl
InChIInChI=1S/C13H16ClN3OS.ClH/c1-16(2)6-3-7-17-12(18)10-8-9(14)4-5-11(10)15-13(17)19;/h4-5,8H,3,6-7H2,1-2H3,(H,15,19);1H
InChIKeyDGVYQMIBXOXZQA-UHFFFAOYSA-N
XLogP3.09
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride 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-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride?
The IUPAC name of 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride (CID 56956282) is 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride is CN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl.
What is the InChIKey of 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride?
The InChIKey is DGVYQMIBXOXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS.ClH/c1-16(2)6-3-7-17-12(18)10-8-9(14)4-5-11(10)15-13(17)19;/h4-5,8H,3,6-7H2,1-2H3,(H,15,19);1H.
What are the key properties of 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride?
6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride has a molecular weight of 334.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 56956282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).