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

C20H22N4OS — CID 8658135

IUPAC4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-19-8-6-18(7-9-19)22-20(26)24-12-10-23(11-13-24)15-17-4-2-16(14-21)3-5-17/h2-9H,10-13,15H2,1H3,(H,22,26)
InChIKeyMGLKVBILVRRUID-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.08
Rot. Bonds4

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

4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8658135) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8658135
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-19-8-6-18(7-9-19)22-20(26)24-12-10-23(11-13-24)15-17-4-2-16(14-21)3-5-17/h2-9H,10-13,15H2,1H3,(H,22,26)
InChIKeyMGLKVBILVRRUID-UHFFFAOYSA-N
XLogP3.08
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.08
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)methyl]piperazine-1-carbothioamide
CID 8725841
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 55741236

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 8658135) is 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is MGLKVBILVRRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-25-19-8-6-18(7-9-19)22-20(26)24-12-10-23(11-13-24)15-17-4-2-16(14-21)3-5-17/h2-9H,10-13,15H2,1H3,(H,22,26).
What are the key properties of 4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 366.49 g/mol, XLogP of 3.08, 4 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)piperazine-1-carbothioamide is sourced from PubChem (CID 8658135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).