4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide

C16H23N3OS — CID 63619801

IUPAC4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CCN1C
InChIInChI=1S/C16H23N3OS/c1-3-14-11-19(9-8-18(14)2)15(20)10-12-4-6-13(7-5-12)16(17)21/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21)
InChIKeyPVJUOXFISWBBDG-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.42
Rot. Bonds4

About 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 63619801) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID63619801
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CCN1C
InChIInChI=1S/C16H23N3OS/c1-3-14-11-19(9-8-18(14)2)15(20)10-12-4-6-13(7-5-12)16(17)21/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21)
InChIKeyPVJUOXFISWBBDG-UHFFFAOYSA-N
XLogP1.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide 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

4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
4-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591050
4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63589981
(4-aminophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603575
2-[4-(aminomethyl)phenoxy]-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63605026
4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
CID 63611846
4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 66083827
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620501
4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 107404602
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide (CID 63619801) is 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide is CCC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CCN1C.
What is the InChIKey of 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is PVJUOXFISWBBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-14-11-19(9-8-18(14)2)15(20)10-12-4-6-13(7-5-12)16(17)21/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21).
What are the key properties of 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 63619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).