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

C15H20ClN3OS — CID 3243458

IUPAC6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H20ClN3OS/c1-3-18(4-2)8-5-9-19-14(20)12-10-11(16)6-7-13(12)17-15(19)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyZWUDMMPAAOKRHI-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.44
Rot. Bonds6

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

6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3243458) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3243458
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H20ClN3OS/c1-3-18(4-2)8-5-9-19-14(20)12-10-11(16)6-7-13(12)17-15(19)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyZWUDMMPAAOKRHI-UHFFFAOYSA-N
XLogP3.44
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 3243458) is 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is CCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZWUDMMPAAOKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-3-18(4-2)8-5-9-19-14(20)12-10-11(16)6-7-13(12)17-15(19)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,21).
What are the key properties of 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 325.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).