methyl N-(3,4-dichlorophenyl)carbamodithioate

C8H7Cl2NS2 — CID 3032591

IUPACmethyl N-(3,4-dichlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2NS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyYAHNYLGSSPTTAG-UHFFFAOYSA-N
MW252.19 g/mol
LogP4.05
Rot. Bonds1

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

methyl N-(3,4-dichlorophenyl)carbamodithioate (PubChem CID 3032591) has the molecular formula C8H7Cl2NS2 and a molecular weight of 252.19 g/mol. Its IUPAC name is methyl N-(3,4-dichlorophenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3,4-dichlorophenyl)carbamodithioate
PubChem CID3032591
Molecular FormulaC8H7Cl2NS2
Molecular Weight252.19 g/mol
Exact Mass250.94
IUPAC Namemethyl N-(3,4-dichlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2NS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKeyYAHNYLGSSPTTAG-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dichlorophenyl)carbamodithioate?
The IUPAC name of methyl N-(3,4-dichlorophenyl)carbamodithioate (CID 3032591) is methyl N-(3,4-dichlorophenyl)carbamodithioate.
What is the SMILES notation for methyl N-(3,4-dichlorophenyl)carbamodithioate?
The canonical SMILES for methyl N-(3,4-dichlorophenyl)carbamodithioate is CSC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-(3,4-dichlorophenyl)carbamodithioate?
The InChIKey is YAHNYLGSSPTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NS2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12).
What are the key properties of methyl N-(3,4-dichlorophenyl)carbamodithioate?
methyl N-(3,4-dichlorophenyl)carbamodithioate has a molecular weight of 252.19 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dichlorophenyl)carbamodithioate is sourced from PubChem (CID 3032591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).