1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one

C21H23N3OS — CID 22072548

IUPAC1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one
SMILESCc1ccc(C(=S)N2CCN(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-16-6-8-18(9-7-16)21(26)22-12-14-23(15-13-22)24-19-5-3-2-4-17(19)10-11-20(24)25/h2-9H,10-15H2,1H3
InChIKeyFLBOEEAKULHUNH-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.18
Rot. Bonds2

About 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one

1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one (PubChem CID 22072548) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one
PubChem CID22072548
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one
SMILESCc1ccc(C(=S)N2CCN(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-16-6-8-18(9-7-16)21(26)22-12-14-23(15-13-22)24-19-5-3-2-4-17(19)10-11-20(24)25/h2-9H,10-15H2,1H3
InChIKeyFLBOEEAKULHUNH-UHFFFAOYSA-N
XLogP3.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylbenzoyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one
CID 22072557
1-piperidin-1-yl-3,4-dihydroquinolin-2-one
CID 19094699
1-(4-methylpiperazin-1-yl)-3H-indol-2-one
CID 23353982
1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl-(4-methylphenyl)methanone
CID 154143792
1,7-dimethyl-3,4-dihydroquinolin-2-one
CID 54207242
N-[amino(2,3-dihydroindol-1-yl)methylidene]-4-methylbenzamide
CID 11780892
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)isoindole-1,3-dione
CID 11098803
1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10642420
1,6-dimethyl-3,4-dihydroquinolin-2-one
CID 20546933
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
1-(3,4-dimethoxybenzoyl)-3,4-dihydroquinolin-2-one
CID 139623169
3-(2-oxo-3,4-dihydroquinolin-1-yl)propanethioamide
CID 24704433

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one (CID 22072548) is 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one is Cc1ccc(C(=S)N2CCN(N3C(=O)CCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is FLBOEEAKULHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-16-6-8-18(9-7-16)21(26)22-12-14-23(15-13-22)24-19-5-3-2-4-17(19)10-11-20(24)25/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one?
1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 365.50 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylbenzenecarbothioyl)piperazin-1-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 22072548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).