methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate

C13H18N4O3S4 — CID 87108726

IUPACmethyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
SMILESCSC(=S)N(C)NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C13H18N4O3S4/c1-16(12(21)10-7-5-4-6-8-10)14-11(18)9-24(19,20)15-17(2)13(22)23-3/h4-8,15H,9H2,1-3H3,(H,14,18)
InChIKeyOHYKUNSHTLNWQH-UHFFFAOYSA-N
MW406.58 g/mol
LogP0.74
Rot. Bonds5

About methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate

methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate (PubChem CID 87108726) has the molecular formula C13H18N4O3S4 and a molecular weight of 406.58 g/mol. Its IUPAC name is methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
PubChem CID87108726
Molecular FormulaC13H18N4O3S4
Molecular Weight406.58 g/mol
Exact Mass406.03
IUPAC Namemethyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
SMILESCSC(=S)N(C)NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C13H18N4O3S4/c1-16(12(21)10-7-5-4-6-8-10)14-11(18)9-24(19,20)15-17(2)13(22)23-3/h4-8,15H,9H2,1-3H3,(H,14,18)
InChIKeyOHYKUNSHTLNWQH-UHFFFAOYSA-N
XLogP0.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate with MolForge

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Related Compounds

N'-methyl-2-[[methyl(thiophene-3-carbothioyl)amino]sulfamoyl]-N'-(thiophene-3-carbothioyl)acetohydrazide
CID 87109063
3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
CID 89295759
3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
CID 143634327
1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
CID 87484183
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea
CID 46240119
2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-N-(2-methyl-4-sulfanylidenepyrido[3,4-d]pyrimidin-3-yl)-2-oxoethanesulfonamide
CID 87109102
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-methylidenepropanedihydrazide
CID 58532633
N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide
CID 91550552
3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
CID 24938048
3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
CID 87273939
1-N'-(benzenecarbonothioyl)-3-N'-ethyl-1-N'-methyl-3-N'-(pyridine-4-carbothioyl)propanedihydrazide
CID 58534595

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate?
The IUPAC name of methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate (CID 87108726) is methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate.
What is the SMILES notation for methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate?
The canonical SMILES for methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate is CSC(=S)N(C)NS(=O)(=O)CC(=O)NN(C)C(=S)c1ccccc1.
What is the InChIKey of methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate?
The InChIKey is OHYKUNSHTLNWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S4/c1-16(12(21)10-7-5-4-6-8-10)14-11(18)9-24(19,20)15-17(2)13(22)23-3/h4-8,15H,9H2,1-3H3,(H,14,18).
What are the key properties of methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate?
methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate has a molecular weight of 406.58 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate is sourced from PubChem (CID 87108726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).