4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate

C12H18N2O2S5 — CID 2754724

IUPAC4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate
SMILESCSC(=NS(=O)(=O)c1ccc(N)cc1)SC.CSC(C)=S
InChIInChI=1S/C9H12N2O2S3.C3H6S2/c1-14-9(15-2)11-16(12,13)8-5-3-7(10)4-6-8;1-3(4)5-2/h3-6H,10H2,1-2H3;1-2H3
InChIKeyXMDKZFYQNFVLCZ-UHFFFAOYSA-N
MW382.62 g/mol
LogP3.74
Rot. Bonds2

About 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate

4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate (PubChem CID 2754724) has the molecular formula C12H18N2O2S5 and a molecular weight of 382.62 g/mol. Its IUPAC name is 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate.

Molecular Properties

Compound Name4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate
PubChem CID2754724
Molecular FormulaC12H18N2O2S5
Molecular Weight382.62 g/mol
Exact Mass382.00
IUPAC Name4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate
SMILESCSC(=NS(=O)(=O)c1ccc(N)cc1)SC.CSC(C)=S
InChIInChI=1S/C9H12N2O2S3.C3H6S2/c1-14-9(15-2)11-16(12,13)8-5-3-7(10)4-6-8;1-3(4)5-2/h3-6H,10H2,1-2H3;1-2H3
InChIKeyXMDKZFYQNFVLCZ-UHFFFAOYSA-N
XLogP3.74
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium N'-(4-aminophenyl)sulfonylcarbamimidate
CID 138399650
N'-(4-aminophenyl)sulfonyl-3-hydroxybut-2-enimidamide
CID 168720535
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
CID 14981602
4-amino-N-(oxomethylidene)benzenesulfonamide
CID 154122066
acetamide;4-aminobenzenesulfonamide
CID 175093651
4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide
CID 1049139
(1Z)-N-(4-aminophenyl)sulfonyl-4-propan-2-yloxybenzenecarboximidate
CID 56696846
N-[bis(methylsulfanyl)methylidene]-2,4,6-trimethylbenzenesulfonamide
CID 11141222
sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
CID 46942227
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
4-aminobenzenesulfonic acid;copper
CID 174792931

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate?
The IUPAC name of 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate (CID 2754724) is 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate.
What is the SMILES notation for 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate?
The canonical SMILES for 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate is CSC(=NS(=O)(=O)c1ccc(N)cc1)SC.CSC(C)=S.
What is the InChIKey of 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate?
The InChIKey is XMDKZFYQNFVLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S3.C3H6S2/c1-14-9(15-2)11-16(12,13)8-5-3-7(10)4-6-8;1-3(4)5-2/h3-6H,10H2,1-2H3;1-2H3.
What are the key properties of 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate?
4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate has a molecular weight of 382.62 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate is sourced from PubChem (CID 2754724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).