N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide

C22H29N3S — CID 88999348

IUPACN-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
SMILESCC(C)Cc1cccc(N2CCN(C(=S)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3S/c1-18(2)15-20-9-6-10-21(16-20)24-11-13-25(14-12-24)22(26)23-17-19-7-4-3-5-8-19/h3-10,16,18H,11-15,17H2,1-2H3,(H,23,26)
InChIKeyWKXIDDCJXXZTKQ-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.08
Rot. Bonds5

About N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide

N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide (PubChem CID 88999348) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
PubChem CID88999348
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC NameN-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
SMILESCC(C)Cc1cccc(N2CCN(C(=S)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3S/c1-18(2)15-20-9-6-10-21(16-20)24-11-13-25(14-12-24)22(26)23-17-19-7-4-3-5-8-19/h3-10,16,18H,11-15,17H2,1-2H3,(H,23,26)
InChIKeyWKXIDDCJXXZTKQ-UHFFFAOYSA-N
XLogP4.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145
1-[4-(3-ethylphenyl)piperazin-1-yl]ethanethione
CID 143169930
N-benzyl-4-(5-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707600
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707538
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 163876530
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 127098637

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide (CID 88999348) is N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide is CC(C)Cc1cccc(N2CCN(C(=S)NCc3ccccc3)CC2)c1.
What is the InChIKey of N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is WKXIDDCJXXZTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-18(2)15-20-9-6-10-21(16-20)24-11-13-25(14-12-24)22(26)23-17-19-7-4-3-5-8-19/h3-10,16,18H,11-15,17H2,1-2H3,(H,23,26).
What are the key properties of N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide?
N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 367.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 88999348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).