methyl N-aminocarbamodithioate;1-phenylethanone

C10H14N2OS2 — CID 158438155

IUPACmethyl N-aminocarbamodithioate;1-phenylethanone
SMILESCC(=O)c1ccccc1.CSC(=S)NN
InChIInChI=1S/C8H8O.C2H6N2S2/c1-7(9)8-5-3-2-4-6-8;1-6-2(5)4-3/h2-6H,1H3;3H2,1H3,(H,4,5)
InChIKeyHCMGKGFGJZPLMB-UHFFFAOYSA-N
MW242.37 g/mol
LogP1.99
Rot. Bonds1

About methyl N-aminocarbamodithioate;1-phenylethanone

methyl N-aminocarbamodithioate;1-phenylethanone (PubChem CID 158438155) has the molecular formula C10H14N2OS2 and a molecular weight of 242.37 g/mol. Its IUPAC name is methyl N-aminocarbamodithioate;1-phenylethanone.

Molecular Properties

Compound Namemethyl N-aminocarbamodithioate;1-phenylethanone
PubChem CID158438155
Molecular FormulaC10H14N2OS2
Molecular Weight242.37 g/mol
Exact Mass242.05
IUPAC Namemethyl N-aminocarbamodithioate;1-phenylethanone
SMILESCC(=O)c1ccccc1.CSC(=S)NN
InChIInChI=1S/C8H8O.C2H6N2S2/c1-7(9)8-5-3-2-4-6-8;1-6-2(5)4-3/h2-6H,1H3;3H2,1H3,(H,4,5)
InChIKeyHCMGKGFGJZPLMB-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-aminocarbamodithioate;1-phenylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-aminocarbamodithioate;1-phenylethanone?
The IUPAC name of methyl N-aminocarbamodithioate;1-phenylethanone (CID 158438155) is methyl N-aminocarbamodithioate;1-phenylethanone.
What is the SMILES notation for methyl N-aminocarbamodithioate;1-phenylethanone?
The canonical SMILES for methyl N-aminocarbamodithioate;1-phenylethanone is CC(=O)c1ccccc1.CSC(=S)NN.
What is the InChIKey of methyl N-aminocarbamodithioate;1-phenylethanone?
The InChIKey is HCMGKGFGJZPLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C2H6N2S2/c1-7(9)8-5-3-2-4-6-8;1-6-2(5)4-3/h2-6H,1H3;3H2,1H3,(H,4,5).
What are the key properties of methyl N-aminocarbamodithioate;1-phenylethanone?
methyl N-aminocarbamodithioate;1-phenylethanone has a molecular weight of 242.37 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-aminocarbamodithioate;1-phenylethanone is sourced from PubChem (CID 158438155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).