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

C20H33N3O3S2 — CID 46800368

IUPACN-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C20H33N3O3S2/c1-6-26-13-7-8-21-20(27)22-9-11-23(12-10-22)28(24,25)19-17(4)15(2)14-16(3)18(19)5/h14H,6-13H2,1-5H3,(H,21,27)
InChIKeyWDPIVYLOVMYKNE-UHFFFAOYSA-N
MW427.64 g/mol
LogP2.53
Rot. Bonds7

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

N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 46800368) has the molecular formula C20H33N3O3S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID46800368
Molecular FormulaC20H33N3O3S2
Molecular Weight427.64 g/mol
Exact Mass427.20
IUPAC NameN-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C20H33N3O3S2/c1-6-26-13-7-8-21-20(27)22-9-11-23(12-10-22)28(24,25)19-17(4)15(2)14-16(3)18(19)5/h14H,6-13H2,1-5H3,(H,21,27)
InChIKeyWDPIVYLOVMYKNE-UHFFFAOYSA-N
XLogP2.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27680479
[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl] 2-ethoxyacetate
CID 9289619
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
3-(2-methylpropoxy)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39271680
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 2688191
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
N-(3-aminopropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119405340
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide (CID 46800368) is N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is WDPIVYLOVMYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S2/c1-6-26-13-7-8-21-20(27)22-9-11-23(12-10-22)28(24,25)19-17(4)15(2)14-16(3)18(19)5/h14H,6-13H2,1-5H3,(H,21,27).
What are the key properties of N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 427.64 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 46800368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).