4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide

C21H27N3O3S — CID 3530283

IUPAC4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3OC)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O3S/c1-15-5-8-19(26-3)17(13-15)22-21(28)24-11-9-23(10-12-24)18-7-6-16(25-2)14-20(18)27-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28)
InChIKeyIGBFXGALRKUFOI-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.54
Rot. Bonds5

About 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide

4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide (PubChem CID 3530283) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
PubChem CID3530283
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3OC)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O3S/c1-15-5-8-19(26-3)17(13-15)22-21(28)24-11-9-23(10-12-24)18-7-6-16(25-2)14-20(18)27-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28)
InChIKeyIGBFXGALRKUFOI-UHFFFAOYSA-N
XLogP3.54
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.54
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-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3585680
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide (CID 3530283) is 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3OC)CC2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is IGBFXGALRKUFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-5-8-19(26-3)17(13-15)22-21(28)24-11-9-23(10-12-24)18-7-6-16(25-2)14-20(18)27-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide?
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 401.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).