[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate

C8H7Cl3N2S2 — CID 139767473

IUPAC[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate
SMILESNNC(=S)SC(Cl)(Cl)c1ccccc1Cl
InChIInChI=1S/C8H7Cl3N2S2/c9-6-4-2-1-3-5(6)8(10,11)15-7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKeyVQOCMRDJQLVMDQ-UHFFFAOYSA-N
MW301.65 g/mol
LogP3.41
Rot. Bonds2

About [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate

[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate (PubChem CID 139767473) has the molecular formula C8H7Cl3N2S2 and a molecular weight of 301.65 g/mol. Its IUPAC name is [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate.

Molecular Properties

Compound Name[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate
PubChem CID139767473
Molecular FormulaC8H7Cl3N2S2
Molecular Weight301.65 g/mol
Exact Mass299.91
IUPAC Name[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate
SMILESNNC(=S)SC(Cl)(Cl)c1ccccc1Cl
InChIInChI=1S/C8H7Cl3N2S2/c9-6-4-2-1-3-5(6)8(10,11)15-7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKeyVQOCMRDJQLVMDQ-UHFFFAOYSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710
5-[(2,6-Dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol
CID 2546202
5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole-3-thiol
CID 3810783
5-(2-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 11096395
5-[(2-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 83649206
(2-Chlorophenyl)methyl carbamodithioate
CID 88967212
5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671628
5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671640
5-(2,4-Dichlorobenzylthio)-2-mercapto-1,3,4-thiadiazole
CID 2761375

Frequently Asked Questions

What is the IUPAC name of [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate?
The IUPAC name of [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate (CID 139767473) is [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate.
What is the SMILES notation for [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate?
The canonical SMILES for [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate is NNC(=S)SC(Cl)(Cl)c1ccccc1Cl.
What is the InChIKey of [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate?
The InChIKey is VQOCMRDJQLVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3N2S2/c9-6-4-2-1-3-5(6)8(10,11)15-7(14)13-12/h1-4H,12H2,(H,13,14).
What are the key properties of [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate?
[dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate has a molecular weight of 301.65 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro-(2-chlorophenyl)methyl] N-aminocarbamodithioate is sourced from PubChem (CID 139767473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).