4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

C22H27N3OS — CID 8500127

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H27N3OS/c27-22(23-10-8-18-4-2-1-3-5-18)25-13-11-24(12-14-25)17-19-6-7-21-20(16-19)9-15-26-21/h1-7,16H,8-15,17H2,(H,23,27)
InChIKeyRLIYBIJLRGUOBC-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.86
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 8500127) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID8500127
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H27N3OS/c27-22(23-10-8-18-4-2-1-3-5-18)25-13-11-24(12-14-25)17-19-6-7-21-20(16-19)9-15-26-21/h1-7,16H,8-15,17H2,(H,23,27)
InChIKeyRLIYBIJLRGUOBC-UHFFFAOYSA-N
XLogP2.86
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 9126673
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
CID 8500214
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 94017263
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 17395197
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-phenylacetamide
CID 110790434
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 8500127) is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is S=C(NCCc1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is RLIYBIJLRGUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c27-22(23-10-8-18-4-2-1-3-5-18)25-13-11-24(12-14-25)17-19-6-7-21-20(16-19)9-15-26-21/h1-7,16H,8-15,17H2,(H,23,27).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 381.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8500127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).