methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium

C14H15N4O3S5+ — CID 90755216

IUPACmethyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium
SMILESCN(NC(=O)CS(=O)(=O)/N=[N+](\C)C(=S)c1cccs1)C(=S)c1cccs1
InChIInChI=1S/C14H14N4O3S5/c1-17(13(22)10-5-3-7-24-10)15-12(19)9-26(20,21)16-18(2)14(23)11-6-4-8-25-11/h3-8H,9H2,1-2H3/p+1/b18-16+
InChIKeyUPFZKWKBFJJTIY-FBMGVBCBSA-O
MW447.63 g/mol
LogP2.25
Rot. Bonds5

About methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium

methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium (PubChem CID 90755216) has the molecular formula C14H15N4O3S5+ and a molecular weight of 447.63 g/mol. Its IUPAC name is methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium.

Molecular Properties

Compound Namemethyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium
PubChem CID90755216
Molecular FormulaC14H15N4O3S5+
Molecular Weight447.63 g/mol
Exact Mass446.97
IUPAC Namemethyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium
SMILESCN(NC(=O)CS(=O)(=O)/N=[N+](\C)C(=S)c1cccs1)C(=S)c1cccs1
InChIInChI=1S/C14H14N4O3S5/c1-17(13(22)10-5-3-7-24-10)15-12(19)9-26(20,21)16-18(2)14(23)11-6-4-8-25-11/h3-8H,9H2,1-2H3/p+1/b18-16+
InChIKeyUPFZKWKBFJJTIY-FBMGVBCBSA-O
XLogP2.25
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-2-[[methyl(thiophene-3-carbothioyl)amino]sulfamoyl]-N'-(thiophene-3-carbothioyl)acetohydrazide
CID 87109063
methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
CID 87108726
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
N-propyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704675
N-methyl-3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]propanamide
CID 106916547
1-thiophen-2-ylpropan-1-one
CID 26179
2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
N,N-diethylthiophene-2-carboxamide
CID 962897
sodium thiophene-2-carboxylate
CID 23672340
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
CID 69259223
CID 69259223
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium?
The IUPAC name of methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium (CID 90755216) is methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium.
What is the SMILES notation for methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium?
The canonical SMILES for methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium is CN(NC(=O)CS(=O)(=O)/N=[N+](\C)C(=S)c1cccs1)C(=S)c1cccs1.
What is the InChIKey of methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium?
The InChIKey is UPFZKWKBFJJTIY-FBMGVBCBSA-O. The full InChI is InChI=1S/C14H14N4O3S5/c1-17(13(22)10-5-3-7-24-10)15-12(19)9-26(20,21)16-18(2)14(23)11-6-4-8-25-11/h3-8H,9H2,1-2H3/p+1/b18-16+.
What are the key properties of methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium?
methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium has a molecular weight of 447.63 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[2-methyl-2-(thiophene-2-carbothioyl)hydrazinyl]-2-oxoethyl]sulfonylimino-(thiophene-2-carbothioyl)azanium is sourced from PubChem (CID 90755216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).