3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H24N4OS — CID 2174387

IUPAC3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H24N4OS/c1-2-19-10-12-20(13-11-19)8-5-9-21-16(22)14-6-3-4-7-15(14)18-17(21)23/h3-4,6-7H,2,5,8-13H2,1H3,(H,18,23)
InChIKeyKEIOPHADMUNWSQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.09
Rot. Bonds5

About 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2174387) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2174387
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C17H24N4OS/c1-2-19-10-12-20(13-11-19)8-5-9-21-16(22)14-6-3-4-7-15(14)18-17(21)23/h3-4,6-7H,2,5,8-13H2,1H3,(H,18,23)
InChIKeyKEIOPHADMUNWSQ-UHFFFAOYSA-N
XLogP2.09
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ketanserin
CID 3822
Altanserin
CID 3033677
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Glycosmicine
CID 11788
Diacylglycerol Kinase Inhibitor Ii
CID 657356
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
4-butyl-1-sulfanyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2120114

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 2174387) is 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is CCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KEIOPHADMUNWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-19-10-12-20(13-11-19)8-5-9-21-16(22)14-6-3-4-7-15(14)18-17(21)23/h3-4,6-7H,2,5,8-13H2,1H3,(H,18,23).
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 332.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2174387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).