N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide

C14H20N4O5S2 — CID 2225160

IUPACN-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H20N4O5S2/c1-23-11-6-15-14(24)16-7-9-17(10-8-16)25(21,22)13-4-2-12(3-5-13)18(19)20/h2-5H,6-11H2,1H3,(H,15,24)
InChIKeyUPGKNYYURUWJBC-UHFFFAOYSA-N
MW388.47 g/mol
LogP0.42
Rot. Bonds6

About N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide

N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2225160) has the molecular formula C14H20N4O5S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2225160
Molecular FormulaC14H20N4O5S2
Molecular Weight388.47 g/mol
Exact Mass388.09
IUPAC NameN-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H20N4O5S2/c1-23-11-6-15-14(24)16-7-9-17(10-8-16)25(21,22)13-4-2-12(3-5-13)18(19)20/h2-5H,6-11H2,1H3,(H,15,24)
InChIKeyUPGKNYYURUWJBC-UHFFFAOYSA-N
XLogP0.42
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (CID 2225160) is N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is COCCNC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is UPGKNYYURUWJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S2/c1-23-11-6-15-14(24)16-7-9-17(10-8-16)25(21,22)13-4-2-12(3-5-13)18(19)20/h2-5H,6-11H2,1H3,(H,15,24).
What are the key properties of N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 388.47 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2225160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).