methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate

C9H9Cl3N2S — CID 134088128

IUPACmethyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate
SMILESC/N=C(/Nc1cc(Cl)c(Cl)cc1Cl)SC
InChIInChI=1S/C9H9Cl3N2S/c1-13-9(15-2)14-8-4-6(11)5(10)3-7(8)12/h3-4H,1-2H3,(H,13,14)
InChIKeyQIYGNNDMROHVET-UHFFFAOYSA-N
MW283.61 g/mol
LogP4.41
Rot. Bonds1

About methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate

methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate (PubChem CID 134088128) has the molecular formula C9H9Cl3N2S and a molecular weight of 283.61 g/mol. Its IUPAC name is methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate
PubChem CID134088128
Molecular FormulaC9H9Cl3N2S
Molecular Weight283.61 g/mol
Exact Mass281.96
IUPAC Namemethyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate
SMILESC/N=C(/Nc1cc(Cl)c(Cl)cc1Cl)SC
InChIInChI=1S/C9H9Cl3N2S/c1-13-9(15-2)14-8-4-6(11)5(10)3-7(8)12/h3-4H,1-2H3,(H,13,14)
InChIKeyQIYGNNDMROHVET-UHFFFAOYSA-N
XLogP4.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate?
The IUPAC name of methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate (CID 134088128) is methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate is C/N=C(/Nc1cc(Cl)c(Cl)cc1Cl)SC.
What is the InChIKey of methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate?
The InChIKey is QIYGNNDMROHVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2S/c1-13-9(15-2)14-8-4-6(11)5(10)3-7(8)12/h3-4H,1-2H3,(H,13,14).
What are the key properties of methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate?
methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate has a molecular weight of 283.61 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-methyl-N-(2,4,5-trichlorophenyl)carbamimidothioate is sourced from PubChem (CID 134088128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).