diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium

C14H20N3OS+ — CID 2405299

IUPACdiethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
SMILESCC[NH+](CC)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H19N3OS/c1-3-16(4-2)9-10-17-13(18)11-7-5-6-8-12(11)15-14(17)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,19)/p+1
InChIKeyDJBWRHHTYXHWGF-UHFFFAOYSA-O
MW278.40 g/mol
LogP0.98
Rot. Bonds5

About diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium

diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium (PubChem CID 2405299) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
PubChem CID2405299
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Namediethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
SMILESCC[NH+](CC)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H19N3OS/c1-3-16(4-2)9-10-17-13(18)11-7-5-6-8-12(11)15-14(17)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,19)/p+1
InChIKeyDJBWRHHTYXHWGF-UHFFFAOYSA-O
XLogP0.98
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5083501
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium?
The IUPAC name of diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium (CID 2405299) is diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium.
What is the SMILES notation for diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium?
The canonical SMILES for diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium is CC[NH+](CC)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium?
The InChIKey is DJBWRHHTYXHWGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3OS/c1-3-16(4-2)9-10-17-13(18)11-7-5-6-8-12(11)15-14(17)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,19)/p+1.
What are the key properties of diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium?
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium has a molecular weight of 278.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium is sourced from PubChem (CID 2405299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).