N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide

C18H24N3OS+ — CID 7346663

IUPACN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23)/p+1
InChIKeyHZPOOOWLUHUABG-UHFFFAOYSA-O
MW330.48 g/mol
LogP1.10
Rot. Bonds5

About N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide

N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 7346663) has the molecular formula C18H24N3OS+ and a molecular weight of 330.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
PubChem CID7346663
Molecular FormulaC18H24N3OS+
Molecular Weight330.48 g/mol
Exact Mass330.16
IUPAC NameN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23)/p+1
InChIKeyHZPOOOWLUHUABG-UHFFFAOYSA-O
XLogP1.10
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8500172
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 9223461
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076327
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide (CID 7346663) is N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide is S=C(NCc1ccco1)N1CC[NH+](CCc2ccccc2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is HZPOOOWLUHUABG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23)/p+1.
What are the key properties of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 330.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).