4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide

C18H29N3O3S2 — CID 8677531

IUPAC4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-18(2,3)15-5-7-16(8-6-15)26(22,23)21-12-10-20(11-13-21)17(25)19-9-14-24-4/h5-8H,9-14H2,1-4H3,(H,19,25)
InChIKeyPVSAUFWYCSXSNA-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.81
Rot. Bonds5

About 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 8677531) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID8677531
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-18(2,3)15-5-7-16(8-6-15)26(22,23)21-12-10-20(11-13-21)17(25)19-9-14-24-4/h5-8H,9-14H2,1-4H3,(H,19,25)
InChIKeyPVSAUFWYCSXSNA-UHFFFAOYSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.81
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

4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 8677525
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 7441886
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073446
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
CID 8743486
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 8677531) is 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is PVSAUFWYCSXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-18(2,3)15-5-7-16(8-6-15)26(22,23)21-12-10-20(11-13-21)17(25)19-9-14-24-4/h5-8H,9-14H2,1-4H3,(H,19,25).
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 399.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8677531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).