N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide

C21H27N3O2S — CID 4994947

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O2S/c1-25-19-9-8-17(16-20(19)26-2)10-11-22-21(27)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,22,27)
InChIKeyVGRLAJGWAVBYEW-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.94
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide (PubChem CID 4994947) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
PubChem CID4994947
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O2S/c1-25-19-9-8-17(16-20(19)26-2)10-11-22-21(27)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,22,27)
InChIKeyVGRLAJGWAVBYEW-UHFFFAOYSA-N
XLogP2.94
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
CID 1430503
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 42843995
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98142628
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide (CID 4994947) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is VGRLAJGWAVBYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-25-19-9-8-17(16-20(19)26-2)10-11-22-21(27)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 385.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 4994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).