O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate

C14H11Cl2NOS — CID 44560166

IUPACO-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NOS/c15-12-7-4-8-13(16)11(12)9-18-14(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKeyKIMWTGVLXVKZBE-UHFFFAOYSA-N
MW312.22 g/mol
LogP4.91
Rot. Bonds3

About O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate

O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate (PubChem CID 44560166) has the molecular formula C14H11Cl2NOS and a molecular weight of 312.22 g/mol. Its IUPAC name is O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate
PubChem CID44560166
Molecular FormulaC14H11Cl2NOS
Molecular Weight312.22 g/mol
Exact Mass310.99
IUPAC NameO-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NOS/c15-12-7-4-8-13(16)11(12)9-18-14(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKeyKIMWTGVLXVKZBE-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 54.91
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 O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate?
The IUPAC name of O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate (CID 44560166) is O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate?
The canonical SMILES for O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate is S=C(Nc1ccccc1)OCc1c(Cl)cccc1Cl.
What is the InChIKey of O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate?
The InChIKey is KIMWTGVLXVKZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NOS/c15-12-7-4-8-13(16)11(12)9-18-14(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19).
What are the key properties of O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate?
O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate has a molecular weight of 312.22 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2,6-dichlorophenyl)methyl] N-phenylcarbamothioate is sourced from PubChem (CID 44560166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).