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

C21H27N3O4S — CID 4669459

IUPAC4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCN(c3ccc(OC)cc3OC)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-25-15-6-8-19(27-3)17(13-15)22-21(29)24-11-9-23(10-12-24)18-7-5-16(26-2)14-20(18)28-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,29)
InChIKeyNULSPPICJJIFTK-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.24
Rot. Bonds6

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

4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 4669459) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID4669459
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCN(c3ccc(OC)cc3OC)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-25-15-6-8-19(27-3)17(13-15)22-21(29)24-11-9-23(10-12-24)18-7-5-16(26-2)14-20(18)28-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,29)
InChIKeyNULSPPICJJIFTK-UHFFFAOYSA-N
XLogP3.24
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
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-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
CID 3687414
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 58813003

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide (CID 4669459) is 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCN(c3ccc(OC)cc3OC)CC2)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is NULSPPICJJIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-25-15-6-8-19(27-3)17(13-15)22-21(29)24-11-9-23(10-12-24)18-7-5-16(26-2)14-20(18)28-4/h5-8,13-14H,9-12H2,1-4H3,(H,22,29).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 417.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4669459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).