N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

C20H22N4O2S — CID 3585680

IUPACN-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3cccc(C#N)c3)CC2)c(OC)c1
InChIInChI=1S/C20H22N4O2S/c1-25-17-6-7-18(19(13-17)26-2)23-8-10-24(11-9-23)20(27)22-16-5-3-4-15(12-16)14-21/h3-7,12-13H,8-11H2,1-2H3,(H,22,27)
InChIKeyWRBVQCCFQKRBCD-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.09
Rot. Bonds4

About N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3585680) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID3585680
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3cccc(C#N)c3)CC2)c(OC)c1
InChIInChI=1S/C20H22N4O2S/c1-25-17-6-7-18(19(13-17)26-2)23-8-10-24(11-9-23)20(27)22-16-5-3-4-15(12-16)14-21/h3-7,12-13H,8-11H2,1-2H3,(H,22,27)
InChIKeyWRBVQCCFQKRBCD-UHFFFAOYSA-N
XLogP3.09
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
4-(3-cyanophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113611
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 42992929
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (CID 3585680) is N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3cccc(C#N)c3)CC2)c(OC)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WRBVQCCFQKRBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-25-17-6-7-18(19(13-17)26-2)23-8-10-24(11-9-23)20(27)22-16-5-3-4-15(12-16)14-21/h3-7,12-13H,8-11H2,1-2H3,(H,22,27).
What are the key properties of N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 382.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).