3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide

C12H13N3O4S2 — CID 66085587

IUPAC3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H13N3O4S2/c13-12(20)9-3-1-2-8(4-9)7-21(18,19)15-5-10(16)14-11(17)6-15/h1-4H,5-7H2,(H2,13,20)(H,14,16,17)
InChIKeyWJNWDMYWXTWVPY-UHFFFAOYSA-N
MW327.39 g/mol
LogP-0.89
Rot. Bonds4

About 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide

3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 66085587) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID66085587
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H13N3O4S2/c13-12(20)9-3-1-2-8(4-9)7-21(18,19)15-5-10(16)14-11(17)6-15/h1-4H,5-7H2,(H2,13,20)(H,14,16,17)
InChIKeyWJNWDMYWXTWVPY-UHFFFAOYSA-N
XLogP-0.89
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61000254
3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 63217375
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
CID 82178456
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 66085587) is 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)N2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is WJNWDMYWXTWVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c13-12(20)9-3-1-2-8(4-9)7-21(18,19)15-5-10(16)14-11(17)6-15/h1-4H,5-7H2,(H2,13,20)(H,14,16,17).
What are the key properties of 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 327.39 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 66085587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).