N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide

C15H20N3OS2+ — CID 8564956

IUPACN-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C15H19N3OS2/c20-15(16-10-14-2-1-8-19-14)18-6-4-17(5-7-18)11-13-3-9-21-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,16,20)/p+1
InChIKeyBASNZXPYGXWUFO-UHFFFAOYSA-O
MW322.48 g/mol
LogP1.12
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide

N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 8564956) has the molecular formula C15H20N3OS2+ and a molecular weight of 322.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
PubChem CID8564956
Molecular FormulaC15H20N3OS2+
Molecular Weight322.48 g/mol
Exact Mass322.10
IUPAC NameN-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C15H19N3OS2/c20-15(16-10-14-2-1-8-19-14)18-6-4-17(5-7-18)11-13-3-9-21-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,16,20)/p+1
InChIKeyBASNZXPYGXWUFO-UHFFFAOYSA-O
XLogP1.12
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)piperazin-4-ium-1-carbothioamide
CID 7346663
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8500172
N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564944
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
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-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
CID 1430511

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide (CID 8564956) is N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide is S=C(NCc1ccco1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is BASNZXPYGXWUFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3OS2/c20-15(16-10-14-2-1-8-19-14)18-6-4-17(5-7-18)11-13-3-9-21-12-13/h1-3,8-9,12H,4-7,10-11H2,(H,16,20)/p+1.
What are the key properties of N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 322.48 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8564956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).