5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide

C15H18N4O5S2 — CID 43076327

IUPAC5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)o1
InChIInChI=1S/C15H18N4O5S2/c16-14(20)12-3-4-13(24-12)26(21,22)19-7-5-18(6-8-19)15(25)17-10-11-2-1-9-23-11/h1-4,9H,5-8,10H2,(H2,16,20)(H,17,25)
InChIKeyOIRPSUNRDLTJJL-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.35
Rot. Bonds5

About 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide

5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide (PubChem CID 43076327) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
PubChem CID43076327
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Name5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)o1
InChIInChI=1S/C15H18N4O5S2/c16-14(20)12-3-4-13(24-12)26(21,22)19-7-5-18(6-8-19)15(25)17-10-11-2-1-9-23-11/h1-4,9H,5-8,10H2,(H2,16,20)(H,17,25)
InChIKeyOIRPSUNRDLTJJL-UHFFFAOYSA-N
XLogP0.35
TPSA122.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076337
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
5-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 120981052
5-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 46455552
5-[4-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691954

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide?
The IUPAC name of 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide (CID 43076327) is 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide?
The canonical SMILES for 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide is NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)o1.
What is the InChIKey of 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide?
The InChIKey is OIRPSUNRDLTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c16-14(20)12-3-4-13(24-12)26(21,22)19-7-5-18(6-8-19)15(25)17-10-11-2-1-9-23-11/h1-4,9H,5-8,10H2,(H2,16,20)(H,17,25).
What are the key properties of 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide?
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 43076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).