[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate

C16H13ClN2O3S — CID 71388857

IUPAC[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-10(20)22-14-9-5-2-6-11(14)15(21)19-16(23)18-13-8-4-3-7-12(13)17/h2-9H,1H3,(H2,18,19,21,23)
InChIKeyHIUOGXDYPNNEOA-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.39
Rot. Bonds3

About [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate

[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate (PubChem CID 71388857) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
PubChem CID71388857
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-10(20)22-14-9-5-2-6-11(14)15(21)19-16(23)18-13-8-4-3-7-12(13)17/h2-9H,1H3,(H2,18,19,21,23)
InChIKeyHIUOGXDYPNNEOA-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.39
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-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388848
[2-[(2,3-dichlorophenyl)carbamoyl]phenyl] acetate
CID 3368365
N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875
N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945953
2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
2-chloro-N-(2-chlorophenyl)-3-methoxybenzamide
CID 45051392
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate (CID 71388857) is [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
The InChIKey is HIUOGXDYPNNEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-10(20)22-14-9-5-2-6-11(14)15(21)19-16(23)18-13-8-4-3-7-12(13)17/h2-9H,1H3,(H2,18,19,21,23).
What are the key properties of [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate?
[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate has a molecular weight of 348.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 71388857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).