benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate

C21H25N3S3 — CID 118725427

IUPACbenzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESS=C(NCCc1ccccc1)N1CCN(C(=S)SCc2ccccc2)CC1
InChIInChI=1S/C21H25N3S3/c25-20(22-12-11-18-7-3-1-4-8-18)23-13-15-24(16-14-23)21(26)27-17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,22,25)
InChIKeyMCEUGBPTPKRAJY-UHFFFAOYSA-N
MW415.65 g/mol
LogP3.94
Rot. Bonds5

About benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate

benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (PubChem CID 118725427) has the molecular formula C21H25N3S3 and a molecular weight of 415.65 g/mol. Its IUPAC name is benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namebenzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
PubChem CID118725427
Molecular FormulaC21H25N3S3
Molecular Weight415.65 g/mol
Exact Mass415.12
IUPAC Namebenzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESS=C(NCCc1ccccc1)N1CCN(C(=S)SCc2ccccc2)CC1
InChIInChI=1S/C21H25N3S3/c25-20(22-12-11-18-7-3-1-4-8-18)23-13-15-24(16-14-23)21(26)27-17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,22,25)
InChIKeyMCEUGBPTPKRAJY-UHFFFAOYSA-N
XLogP3.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.94
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

N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
N-(2-phenylethyl)ethanethioamide
CID 58678856
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 18206487

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The IUPAC name of benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (CID 118725427) is benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.
What is the SMILES notation for benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The canonical SMILES for benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is S=C(NCCc1ccccc1)N1CCN(C(=S)SCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The InChIKey is MCEUGBPTPKRAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S3/c25-20(22-12-11-18-7-3-1-4-8-18)23-13-15-24(16-14-23)21(26)27-17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,22,25).
What are the key properties of benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate has a molecular weight of 415.65 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is sourced from PubChem (CID 118725427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).