2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate

C17H11Cl2F3N2O3S — CID 71673742

IUPAC2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C17H11Cl2F3N2O3S/c18-12-6-5-9(7-13(12)19)23-16(28)24-14(25)10-3-1-2-4-11(10)15(26)27-8-17(20,21)22/h1-7H,8H2,(H2,23,24,25,28)
InChIKeyNQODUMLBEQPYPI-UHFFFAOYSA-N
MW451.25 g/mol
LogP4.84
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate

2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 71673742) has the molecular formula C17H11Cl2F3N2O3S and a molecular weight of 451.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate
PubChem CID71673742
Molecular FormulaC17H11Cl2F3N2O3S
Molecular Weight451.25 g/mol
Exact Mass449.98
IUPAC Name2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C17H11Cl2F3N2O3S/c18-12-6-5-9(7-13(12)19)23-16(28)24-14(25)10-3-1-2-4-11(10)15(26)27-8-17(20,21)22/h1-7H,8H2,(H2,23,24,25,28)
InChIKeyNQODUMLBEQPYPI-UHFFFAOYSA-N
XLogP4.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388848
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate (CID 71673742) is 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate is O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is NQODUMLBEQPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O3S/c18-12-6-5-9(7-13(12)19)23-16(28)24-14(25)10-3-1-2-4-11(10)15(26)27-8-17(20,21)22/h1-7H,8H2,(H2,23,24,25,28).
What are the key properties of 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate?
2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 451.25 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 71673742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).