4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

C16H25N3O2S — CID 2741726

IUPAC4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C16H25N3O2S/c1-20-13-5-8-17-16(22)19-11-9-18(10-12-19)14-6-3-4-7-15(14)21-2/h3-4,6-7H,5,8-13H2,1-2H3,(H,17,22)
InChIKeyWVAPYJCBJDPYSE-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.73
Rot. Bonds6

About 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 2741726) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID2741726
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C16H25N3O2S/c1-20-13-5-8-17-16(22)19-11-9-18(10-12-19)14-6-3-4-7-15(14)21-2/h3-4,6-7H,5,8-13H2,1-2H3,(H,17,22)
InChIKeyWVAPYJCBJDPYSE-UHFFFAOYSA-N
XLogP1.73
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 2741726) is 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is WVAPYJCBJDPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-20-13-5-8-17-16(22)19-11-9-18(10-12-19)14-6-3-4-7-15(14)21-2/h3-4,6-7H,5,8-13H2,1-2H3,(H,17,22).
What are the key properties of 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 323.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2741726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).