[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate

C16H12Cl2N2O3S — CID 71388848

IUPAC[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c1-9(21)23-14-5-3-2-4-11(14)15(22)20-16(24)19-10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H2,19,20,22,24)
InChIKeyHHQSFOABQFZTCM-UHFFFAOYSA-N
MW383.26 g/mol
LogP4.05
Rot. Bonds3

About [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate

[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate (PubChem CID 71388848) has the molecular formula C16H12Cl2N2O3S and a molecular weight of 383.26 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
PubChem CID71388848
Molecular FormulaC16H12Cl2N2O3S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c1-9(21)23-14-5-3-2-4-11(14)15(22)20-16(24)19-10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H2,19,20,22,24)
InChIKeyHHQSFOABQFZTCM-UHFFFAOYSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388857
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045900
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
2,2,2-trifluoroethyl 2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]benzoate
CID 71673742
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate (CID 71388848) is [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The InChIKey is HHQSFOABQFZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S/c1-9(21)23-14-5-3-2-4-11(14)15(22)20-16(24)19-10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H2,19,20,22,24).
What are the key properties of [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate has a molecular weight of 383.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 71388848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).