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

C17H25N3O2S — CID 8500150

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H25N3O2S/c1-21-11-5-18-17(23)20-8-6-19(7-9-20)13-14-2-3-16-15(12-14)4-10-22-16/h2-3,12H,4-11,13H2,1H3,(H,18,23)
InChIKeyPECLNGNILQWXOI-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.26
Rot. Bonds5

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

4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 8500150) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID8500150
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H25N3O2S/c1-21-11-5-18-17(23)20-8-6-19(7-9-20)13-14-2-3-16-15(12-14)4-10-22-16/h2-3,12H,4-11,13H2,1H3,(H,18,23)
InChIKeyPECLNGNILQWXOI-UHFFFAOYSA-N
XLogP1.26
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.26
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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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
CID 8500214
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
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
N-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 31608138
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 8500150) is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is PECLNGNILQWXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-21-11-5-18-17(23)20-8-6-19(7-9-20)13-14-2-3-16-15(12-14)4-10-22-16/h2-3,12H,4-11,13H2,1H3,(H,18,23).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 335.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8500150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).