4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide

C16H25N3O2S2 — CID 8677525

IUPAC4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,3)13-5-7-14(8-6-13)23(20,21)19-11-9-18(10-12-19)15(22)17-4/h5-8H,9-12H2,1-4H3,(H,17,22)
InChIKeyXRIJADWGFFHUEN-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.79
Rot. Bonds2

About 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide

4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide (PubChem CID 8677525) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
PubChem CID8677525
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,3)13-5-7-14(8-6-13)23(20,21)19-11-9-18(10-12-19)15(22)17-4/h5-8H,9-12H2,1-4H3,(H,17,22)
InChIKeyXRIJADWGFFHUEN-UHFFFAOYSA-N
XLogP1.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide (CID 8677525) is 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
The InChIKey is XRIJADWGFFHUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-16(2,3)13-5-7-14(8-6-13)23(20,21)19-11-9-18(10-12-19)15(22)17-4/h5-8H,9-12H2,1-4H3,(H,17,22).
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide?
4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide has a molecular weight of 355.53 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 8677525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).