3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C21H26N4OS+2 — CID 6977828

IUPAC3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24N4OS/c26-20-18-8-4-5-9-19(18)22-21(27)25(20)15-14-23-10-12-24(13-11-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,27)/p+2
InChIKeyTUCFRBUGRXRJLV-UHFFFAOYSA-P
MW382.53 g/mol
LogP0.04
Rot. Bonds5

About 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 6977828) has the molecular formula C21H26N4OS+2 and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID6977828
Molecular FormulaC21H26N4OS+2
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H24N4OS/c26-20-18-8-4-5-9-19(18)22-21(27)25(20)15-14-23-10-12-24(13-11-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,27)/p+2
InChIKeyTUCFRBUGRXRJLV-UHFFFAOYSA-P
XLogP0.04
TPSA46.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
CID 2304312
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7360410
3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7102708
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 38252824

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 6977828) is 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is TUCFRBUGRXRJLV-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24N4OS/c26-20-18-8-4-5-9-19(18)22-21(27)25(20)15-14-23-10-12-24(13-11-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,27)/p+2.
What are the key properties of 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 382.53 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 6977828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).