dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium

C13H18N3OS+ — CID 2470673

IUPACdimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
SMILESC[NH+](C)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H17N3OS/c1-15(2)8-5-9-16-12(17)10-6-3-4-7-11(10)14-13(16)18/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)/p+1
InChIKeyUDWVTSOGRLGGFY-UHFFFAOYSA-O
MW264.37 g/mol
LogP0.59
Rot. Bonds4

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

dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium (PubChem CID 2470673) has the molecular formula C13H18N3OS+ and a molecular weight of 264.37 g/mol. Its IUPAC name is dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
PubChem CID2470673
Molecular FormulaC13H18N3OS+
Molecular Weight264.37 g/mol
Exact Mass264.12
IUPAC Namedimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
SMILESC[NH+](C)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H17N3OS/c1-15(2)8-5-9-16-12(17)10-6-3-4-7-11(10)14-13(16)18/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)/p+1
InChIKeyUDWVTSOGRLGGFY-UHFFFAOYSA-O
XLogP0.59
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.59
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

diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-[3-[(3S)-oxolan-3-yl]oxypropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99626028
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium?
The IUPAC name of dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium (CID 2470673) is dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium.
What is the SMILES notation for dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium?
The canonical SMILES for dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium is C[NH+](C)CCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium?
The InChIKey is UDWVTSOGRLGGFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3OS/c1-15(2)8-5-9-16-12(17)10-6-3-4-7-11(10)14-13(16)18/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)/p+1.
What are the key properties of dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium?
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium has a molecular weight of 264.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium is sourced from PubChem (CID 2470673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).