3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C21H24N4OS — CID 1243401

IUPAC3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCN1CCN(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)
InChIKeyTUCFRBUGRXRJLV-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.88
Rot. Bonds5

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

3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1243401) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1243401
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCN1CCN(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)
InChIKeyTUCFRBUGRXRJLV-UHFFFAOYSA-N
XLogP2.88
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 1243401) is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is TUCFRBUGRXRJLV-UHFFFAOYSA-N. 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).
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 380.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1243401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).