1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide

C16H22N2OS — CID 66361752

IUPAC1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
SMILESCc1ccc2c(c1)CC(CN1CCCC(C(N)=S)C1)O2
InChIInChI=1S/C16H22N2OS/c1-11-4-5-15-13(7-11)8-14(19-15)10-18-6-2-3-12(9-18)16(17)20/h4-5,7,12,14H,2-3,6,8-10H2,1H3,(H2,17,20)
InChIKeyDJOKLZREJZXSEG-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.30
Rot. Bonds3

About 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide

1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide (PubChem CID 66361752) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
PubChem CID66361752
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
SMILESCc1ccc2c(c1)CC(CN1CCCC(C(N)=S)C1)O2
InChIInChI=1S/C16H22N2OS/c1-11-4-5-15-13(7-11)8-14(19-15)10-18-6-2-3-12(9-18)16(17)20/h4-5,7,12,14H,2-3,6,8-10H2,1H3,(H2,17,20)
InChIKeyDJOKLZREJZXSEG-UHFFFAOYSA-N
XLogP2.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide?
The IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide (CID 66361752) is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide.
What is the SMILES notation for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide?
The canonical SMILES for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide is Cc1ccc2c(c1)CC(CN1CCCC(C(N)=S)C1)O2.
What is the InChIKey of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide?
The InChIKey is DJOKLZREJZXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-4-5-15-13(7-11)8-14(19-15)10-18-6-2-3-12(9-18)16(17)20/h4-5,7,12,14H,2-3,6,8-10H2,1H3,(H2,17,20).
What are the key properties of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide?
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide has a molecular weight of 290.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide is sourced from PubChem (CID 66361752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).