4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide

C20H23N3O3S — CID 1224956

IUPAC4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-25-16-9-7-15(8-10-16)19(24)21-20(27)23-13-11-22(12-14-23)17-5-3-4-6-18(17)26-2/h3-10H,11-14H2,1-2H3,(H,21,24,27)
InChIKeyCTISJERZMCJIQA-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.54
Rot. Bonds4

About 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide

4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 1224956) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
PubChem CID1224956
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-25-16-9-7-15(8-10-16)19(24)21-20(27)23-13-11-22(12-14-23)17-5-3-4-6-18(17)26-2/h3-10H,11-14H2,1-2H3,(H,21,24,27)
InChIKeyCTISJERZMCJIQA-UHFFFAOYSA-N
XLogP2.54
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide (CID 1224956) is 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide is COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is CTISJERZMCJIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-16-9-7-15(8-10-16)19(24)21-20(27)23-13-11-22(12-14-23)17-5-3-4-6-18(17)26-2/h3-10H,11-14H2,1-2H3,(H,21,24,27).
What are the key properties of 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide?
4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 1224956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).