methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate

C9H12N2O2S3 — CID 11065699

IUPACmethyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
SMILESCSC(=S)NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12N2O2S3/c1-7-3-5-8(6-4-7)16(12,13)11-10-9(14)15-2/h3-6,11H,1-2H3,(H,10,14)
InChIKeyDWNVCADXCXWSPB-UHFFFAOYSA-N
MW276.41 g/mol
LogP1.43
Rot. Bonds3

About methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate

methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate (PubChem CID 11065699) has the molecular formula C9H12N2O2S3 and a molecular weight of 276.41 g/mol. Its IUPAC name is methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
PubChem CID11065699
Molecular FormulaC9H12N2O2S3
Molecular Weight276.41 g/mol
Exact Mass276.01
IUPAC Namemethyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
SMILESCSC(=S)NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12N2O2S3/c1-7-3-5-8(6-4-7)16(12,13)11-10-9(14)15-2/h3-6,11H,1-2H3,(H,10,14)
InChIKeyDWNVCADXCXWSPB-UHFFFAOYSA-N
XLogP1.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate 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

methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 978146
N'-(4-hydroxyphenyl)-4-methylbenzenesulfonohydrazide
CID 102581250
3-chloro-N'-(4-methylphenyl)sulfonylpropanehydrazide
CID 25208609
[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl] N-[2-(4-methylphenoxy)ethyl]carbamodithioate
CID 3623626
N'-(4-chlorophenyl)sulfonyl-4-methylbenzohydrazide
CID 932051
4-tert-butyl-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 923515
2-hydroxy-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 766765
N-cyclopropyl-2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoacetamide
CID 8841174
4-methyl-N'-propan-2-ylbenzenesulfonohydrazide
CID 14470803

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate?
The IUPAC name of methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate (CID 11065699) is methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate.
What is the SMILES notation for methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate?
The canonical SMILES for methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate is CSC(=S)NNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate?
The InChIKey is DWNVCADXCXWSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S3/c1-7-3-5-8(6-4-7)16(12,13)11-10-9(14)15-2/h3-6,11H,1-2H3,(H,10,14).
What are the key properties of methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate?
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate has a molecular weight of 276.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate is sourced from PubChem (CID 11065699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).