methyl N-(3,4-dimethoxyphenyl)carbamodithioate

C10H13NO2S2 — CID 800707

IUPACmethyl N-(3,4-dimethoxyphenyl)carbamodithioate
SMILESCOc1ccc(NC(=S)SC)cc1OC
InChIInChI=1S/C10H13NO2S2/c1-12-8-5-4-7(6-9(8)13-2)11-10(14)15-3/h4-6H,1-3H3,(H,11,14)
InChIKeyBJMUREXLSZHDJD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.76
Rot. Bonds3

About methyl N-(3,4-dimethoxyphenyl)carbamodithioate

methyl N-(3,4-dimethoxyphenyl)carbamodithioate (PubChem CID 800707) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl N-(3,4-dimethoxyphenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3,4-dimethoxyphenyl)carbamodithioate
PubChem CID800707
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Namemethyl N-(3,4-dimethoxyphenyl)carbamodithioate
SMILESCOc1ccc(NC(=S)SC)cc1OC
InChIInChI=1S/C10H13NO2S2/c1-12-8-5-4-7(6-9(8)13-2)11-10(14)15-3/h4-6H,1-3H3,(H,11,14)
InChIKeyBJMUREXLSZHDJD-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-(3,4-dimethoxyphenyl)carbamodithioate 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-(3,4-dimethoxyphenyl)carbamodithioate?
The IUPAC name of methyl N-(3,4-dimethoxyphenyl)carbamodithioate (CID 800707) is methyl N-(3,4-dimethoxyphenyl)carbamodithioate.
What is the SMILES notation for methyl N-(3,4-dimethoxyphenyl)carbamodithioate?
The canonical SMILES for methyl N-(3,4-dimethoxyphenyl)carbamodithioate is COc1ccc(NC(=S)SC)cc1OC.
What is the InChIKey of methyl N-(3,4-dimethoxyphenyl)carbamodithioate?
The InChIKey is BJMUREXLSZHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-12-8-5-4-7(6-9(8)13-2)11-10(14)15-3/h4-6H,1-3H3,(H,11,14).
What are the key properties of methyl N-(3,4-dimethoxyphenyl)carbamodithioate?
methyl N-(3,4-dimethoxyphenyl)carbamodithioate has a molecular weight of 243.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dimethoxyphenyl)carbamodithioate is sourced from PubChem (CID 800707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).