methyl N-(4-chlorophenyl)carbamodithioate

C8H8ClNS2 — CID 2799331

IUPACmethyl N-(4-chlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
InChIKeyKKVFZIARMREJRL-UHFFFAOYSA-N
MW217.75 g/mol
LogP3.40
Rot. Bonds1

About methyl N-(4-chlorophenyl)carbamodithioate

methyl N-(4-chlorophenyl)carbamodithioate (PubChem CID 2799331) has the molecular formula C8H8ClNS2 and a molecular weight of 217.75 g/mol. Its IUPAC name is methyl N-(4-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(4-chlorophenyl)carbamodithioate
PubChem CID2799331
Molecular FormulaC8H8ClNS2
Molecular Weight217.75 g/mol
Exact Mass216.98
IUPAC Namemethyl N-(4-chlorophenyl)carbamodithioate
SMILESCSC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
InChIKeyKKVFZIARMREJRL-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.75
LogP ≤ 53.40
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-(4-chlorophenyl)carbamodithioate?
The IUPAC name of methyl N-(4-chlorophenyl)carbamodithioate (CID 2799331) is methyl N-(4-chlorophenyl)carbamodithioate.
What is the SMILES notation for methyl N-(4-chlorophenyl)carbamodithioate?
The canonical SMILES for methyl N-(4-chlorophenyl)carbamodithioate is CSC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl N-(4-chlorophenyl)carbamodithioate?
The InChIKey is KKVFZIARMREJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11).
What are the key properties of methyl N-(4-chlorophenyl)carbamodithioate?
methyl N-(4-chlorophenyl)carbamodithioate has a molecular weight of 217.75 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-chlorophenyl)carbamodithioate is sourced from PubChem (CID 2799331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).