N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C14H21N3OS — CID 841458

IUPACN-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C14H21N3OS/c1-3-15-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18-2/h4-7H,3,8-11H2,1-2H3,(H,15,19)
InChIKeyUPGNLKOKZCKKOE-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.71
Rot. Bonds3

About N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 841458) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID841458
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C14H21N3OS/c1-3-15-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18-2/h4-7H,3,8-11H2,1-2H3,(H,15,19)
InChIKeyUPGNLKOKZCKKOE-UHFFFAOYSA-N
XLogP1.71
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
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-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 127098637
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 841458) is N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide is CCNC(=S)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is UPGNLKOKZCKKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-15-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18-2/h4-7H,3,8-11H2,1-2H3,(H,15,19).
What are the key properties of N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 841458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).