4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide

C19H24N3O2S+ — CID 8500172

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H23N3O2S/c25-19(20-13-17-2-1-10-23-17)22-8-6-21(7-9-22)14-15-3-4-18-16(12-15)5-11-24-18/h1-4,10,12H,5-9,11,13-14H2,(H,20,25)/p+1
InChIKeyHGUQJYPNSXXHSL-UHFFFAOYSA-O
MW358.49 g/mol
LogP0.99
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide

4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 8500172) has the molecular formula C19H24N3O2S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
PubChem CID8500172
Molecular FormulaC19H24N3O2S+
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H23N3O2S/c25-19(20-13-17-2-1-10-23-17)22-8-6-21(7-9-22)14-15-3-4-18-16(12-15)5-11-24-18/h1-4,10,12H,5-9,11,13-14H2,(H,20,25)/p+1
InChIKeyHGUQJYPNSXXHSL-UHFFFAOYSA-O
XLogP0.99
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-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

N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
1-(3,4-dihydro-2H-chromen-6-yl)-N-(furan-2-ylmethyl)methanamine
CID 63022983
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
(3S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
CID 8968347
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(furan-2-yl)butan-2-amine
CID 43804177

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide (CID 8500172) is 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide is S=C(NCc1ccco1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is HGUQJYPNSXXHSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2S/c25-19(20-13-17-2-1-10-23-17)22-8-6-21(7-9-22)14-15-3-4-18-16(12-15)5-11-24-18/h1-4,10,12H,5-9,11,13-14H2,(H,20,25)/p+1.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 358.49 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 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-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8500172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).