2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide

C15H21N3O2S — CID 64695287

IUPAC2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESCN1CCN(CCCOc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C15H21N3O2S/c1-17-8-9-18(11-14(17)19)7-4-10-20-13-6-3-2-5-12(13)15(16)21/h2-3,5-6H,4,7-11H2,1H3,(H2,16,21)
InChIKeyHPEQTUYJBZYWKO-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.86
Rot. Bonds6

About 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide

2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 64695287) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
PubChem CID64695287
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESCN1CCN(CCCOc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C15H21N3O2S/c1-17-8-9-18(11-14(17)19)7-4-10-20-13-6-3-2-5-12(13)15(16)21/h2-3,5-6H,4,7-11H2,1H3,(H2,16,21)
InChIKeyHPEQTUYJBZYWKO-UHFFFAOYSA-N
XLogP0.86
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]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

2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 79937185
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63206439
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide (CID 64695287) is 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide is CN1CCN(CCCOc2ccccc2C(N)=S)CC1=O.
What is the InChIKey of 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is HPEQTUYJBZYWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-8-9-18(11-14(17)19)7-4-10-20-13-6-3-2-5-12(13)15(16)21/h2-3,5-6H,4,7-11H2,1H3,(H2,16,21).
What are the key properties of 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide?
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 307.42 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 64695287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).