4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

C21H24N4OS — CID 8725841

IUPAC4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-26-20-8-6-18(7-9-20)15-23-21(27)25-12-10-24(11-13-25)16-19-4-2-17(14-22)3-5-19/h2-9H,10-13,15-16H2,1H3,(H,23,27)
InChIKeyLIADUQMRPACOPB-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.76
Rot. Bonds5

About 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 8725841) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID8725841
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-26-20-8-6-18(7-9-20)15-23-21(27)25-12-10-24(11-13-25)16-19-4-2-17(14-22)3-5-19/h2-9H,10-13,15-16H2,1H3,(H,23,27)
InChIKeyLIADUQMRPACOPB-UHFFFAOYSA-N
XLogP2.76
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.76
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

4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279739
[4-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methylurea
CID 31730129
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3676377
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 8725841) is 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is LIADUQMRPACOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-26-20-8-6-18(7-9-20)15-23-21(27)25-12-10-24(11-13-25)16-19-4-2-17(14-22)3-5-19/h2-9H,10-13,15-16H2,1H3,(H,23,27).
What are the key properties of 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 380.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8725841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).