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

C13H16ClN3OS — CID 57331603

IUPAC7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H16ClN3OS/c1-16(2)6-3-7-17-12(18)10-5-4-9(14)8-11(10)15-13(17)19/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)
InChIKeyBEXBLQHZZOBULC-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.66
Rot. Bonds4

About 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one

7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 57331603) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID57331603
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H16ClN3OS/c1-16(2)6-3-7-17-12(18)10-5-4-9(14)8-11(10)15-13(17)19/h4-5,8H,3,6-7H2,1-2H3,(H,15,19)
InChIKeyBEXBLQHZZOBULC-UHFFFAOYSA-N
XLogP2.66
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.66
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 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 57331603) is 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is CN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BEXBLQHZZOBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-16(2)6-3-7-17-12(18)10-5-4-9(14)8-11(10)15-13(17)19/h4-5,8H,3,6-7H2,1-2H3,(H,15,19).
What are the key properties of 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 297.81 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 57331603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).