2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide

C14H21N3S — CID 24710954

IUPAC2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCCN1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H21N3S/c1-2-16-7-9-17(10-8-16)11-12-5-3-4-6-13(12)14(15)18/h3-6H,2,7-11H2,1H3,(H2,15,18)
InChIKeyAQHZOYPFEXTAAB-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.46
Rot. Bonds4

About 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide

2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 24710954) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID24710954
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCCN1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H21N3S/c1-2-16-7-9-17(10-8-16)11-12-5-3-4-6-13(12)14(15)18/h3-6H,2,7-11H2,1H3,(H2,15,18)
InChIKeyAQHZOYPFEXTAAB-UHFFFAOYSA-N
XLogP1.46
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.46
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

2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80581181
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 24710954) is 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide is CCN1CCN(Cc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is AQHZOYPFEXTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-16-7-9-17(10-8-16)11-12-5-3-4-6-13(12)14(15)18/h3-6H,2,7-11H2,1H3,(H2,15,18).
What are the key properties of 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide?
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 24710954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).