O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate

C11H13Cl2NOS — CID 518105

IUPACO-(2,4-dichlorophenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NOS/c1-3-14(4-2)11(16)15-10-6-5-8(12)7-9(10)13/h5-7H,3-4H2,1-2H3
InChIKeyFWXFIMVQNOYOTD-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.00
Rot. Bonds3

About O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate

O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate (PubChem CID 518105) has the molecular formula C11H13Cl2NOS and a molecular weight of 278.20 g/mol. Its IUPAC name is O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(2,4-dichlorophenyl) N,N-diethylcarbamothioate
PubChem CID518105
Molecular FormulaC11H13Cl2NOS
Molecular Weight278.20 g/mol
Exact Mass277.01
IUPAC NameO-(2,4-dichlorophenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NOS/c1-3-14(4-2)11(16)15-10-6-5-8(12)7-9(10)13/h5-7H,3-4H2,1-2H3
InChIKeyFWXFIMVQNOYOTD-UHFFFAOYSA-N
XLogP4.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-(2,4-dichlorophenyl) N,N-diethylcarbamothioate?
The IUPAC name of O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate (CID 518105) is O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate is CCN(CC)C(=S)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate?
The InChIKey is FWXFIMVQNOYOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NOS/c1-3-14(4-2)11(16)15-10-6-5-8(12)7-9(10)13/h5-7H,3-4H2,1-2H3.
What are the key properties of O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate?
O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate has a molecular weight of 278.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,4-dichlorophenyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 518105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).