3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide

C12H16N4O4S2 — CID 175020692

IUPAC3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCS(=O)(=O)C1CN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C12H16N4O4S2/c1-22(19,20)11-8-15(7-6-13-11)12(21)14-9-2-4-10(5-3-9)16(17)18/h2-5,11,13H,6-8H2,1H3,(H,14,21)
InChIKeyYQXWKKDNNBGMTK-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.57
Rot. Bonds3

About 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide

3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 175020692) has the molecular formula C12H16N4O4S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID175020692
Molecular FormulaC12H16N4O4S2
Molecular Weight344.42 g/mol
Exact Mass344.06
IUPAC Name3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCS(=O)(=O)C1CN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C12H16N4O4S2/c1-22(19,20)11-8-15(7-6-13-11)12(21)14-9-2-4-10(5-3-9)16(17)18/h2-5,11,13H,6-8H2,1H3,(H,14,21)
InChIKeyYQXWKKDNNBGMTK-UHFFFAOYSA-N
XLogP0.57
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
CID 9240704
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide (CID 175020692) is 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide is CS(=O)(=O)C1CN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CCN1.
What is the InChIKey of 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is YQXWKKDNNBGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S2/c1-22(19,20)11-8-15(7-6-13-11)12(21)14-9-2-4-10(5-3-9)16(17)18/h2-5,11,13H,6-8H2,1H3,(H,14,21).
What are the key properties of 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide?
3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 344.42 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 175020692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).