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

C18H27N3S3 — CID 118725412

IUPACbutyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3S3/c1-2-3-15-24-18(23)21-13-11-20(12-14-21)17(22)19-10-9-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,22)
InChIKeyLAIYBWBUTMXPAB-UHFFFAOYSA-N
MW381.64 g/mol
LogP3.54
Rot. Bonds6

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

butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (PubChem CID 118725412) has the molecular formula C18H27N3S3 and a molecular weight of 381.64 g/mol. Its IUPAC name is butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namebutyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
PubChem CID118725412
Molecular FormulaC18H27N3S3
Molecular Weight381.64 g/mol
Exact Mass381.14
IUPAC Namebutyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3S3/c1-2-3-15-24-18(23)21-13-11-20(12-14-21)17(22)19-10-9-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,22)
InChIKeyLAIYBWBUTMXPAB-UHFFFAOYSA-N
XLogP3.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 715267
4-cyclohexyl-N-(2-phenylethyl)-1-piperazinecarbothioamide
CID 1247374
N-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4836397
N-(2-methylpropyl)-4-(phenylmethyl)-1-piperidinecarbothioamide
CID 19654178
4-(phenylmethyl)-N-prop-2-enyl-1-piperidinecarbothioamide
CID 19654179
1-Ethyl-5-phenethyl-1,3,5-triazinane-2-thione
CID 751700
5-Butyl-1-phenethyl-1,3,5-triazinane-2-thione
CID 3802801
Nsc150554
CID 3701777
5-Ethyl-1-phenethyl-1,3,5-triazinane-2-thione
CID 751664
4-methyl-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 2349995
3-methyl-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 2944811
4-benzyl-N-(butan-2-yl)piperazine-1-carbothioamide
CID 3195261

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The IUPAC name of butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (CID 118725412) is butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.
What is the SMILES notation for butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The canonical SMILES for butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is CCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The InChIKey is LAIYBWBUTMXPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S3/c1-2-3-15-24-18(23)21-13-11-20(12-14-21)17(22)19-10-9-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,22).
What are the key properties of butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate has a molecular weight of 381.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is sourced from PubChem (CID 118725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).