N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide

C20H27N3O3S2 — CID 7944131

IUPACN-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)c1C
InChIInChI=1S/C20H27N3O3S2/c1-14-12-15(2)17(4)19(16(14)3)28(24,25)23-9-7-22(8-10-23)20(27)21-13-18-6-5-11-26-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,27)
InChIKeySGFZOZAMQUPHBF-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.89
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 7944131) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID7944131
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)c1C
InChIInChI=1S/C20H27N3O3S2/c1-14-12-15(2)17(4)19(16(14)3)28(24,25)23-9-7-22(8-10-23)20(27)21-13-18-6-5-11-26-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,27)
InChIKeySGFZOZAMQUPHBF-UHFFFAOYSA-N
XLogP2.89
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076327
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 46800368
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2335111
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 38073776

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide (CID 7944131) is N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)c1C.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is SGFZOZAMQUPHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14-12-15(2)17(4)19(16(14)3)28(24,25)23-9-7-22(8-10-23)20(27)21-13-18-6-5-11-26-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,27).
What are the key properties of N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 421.59 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 7944131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).