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

C13H17N3OS — CID 64696100

IUPAC3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2cccc(C(N)=S)c2)CC1=O
InChIInChI=1S/C13H17N3OS/c1-15-5-6-16(9-12(15)17)8-10-3-2-4-11(7-10)13(14)18/h2-4,7H,5-6,8-9H2,1H3,(H2,14,18)
InChIKeyHBGZXEVTGLCVNX-UHFFFAOYSA-N
MW263.37 g/mol
LogP0.59
Rot. Bonds3

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

3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 64696100) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID64696100
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2cccc(C(N)=S)c2)CC1=O
InChIInChI=1S/C13H17N3OS/c1-15-5-6-16(9-12(15)17)8-10-3-2-4-11(7-10)13(14)18/h2-4,7H,5-6,8-9H2,1H3,(H2,14,18)
InChIKeyHBGZXEVTGLCVNX-UHFFFAOYSA-N
XLogP0.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743954

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (CID 64696100) is 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is CN1CCN(Cc2cccc(C(N)=S)c2)CC1=O.
What is the InChIKey of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is HBGZXEVTGLCVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15-5-6-16(9-12(15)17)8-10-3-2-4-11(7-10)13(14)18/h2-4,7H,5-6,8-9H2,1H3,(H2,14,18).
What are the key properties of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 263.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64696100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).