N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

C15H23N3OS — CID 19289450

IUPACN-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C15H23N3OS/c1-3-16-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,16,20)
InChIKeyOCLXKCYRQLDNFH-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.71
Rot. Bonds4

About N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide

N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289450) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289450
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C15H23N3OS/c1-3-16-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,16,20)
InChIKeyOCLXKCYRQLDNFH-UHFFFAOYSA-N
XLogP1.71
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.71
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

4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 2957070
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 19289450) is N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is CCNC(=S)N1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is OCLXKCYRQLDNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-3-16-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,16,20).
What are the key properties of N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide?
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).