O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate

C20H14Cl2N2O2S — CID 4623956

IUPACO-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2N2O2S/c21-14-3-7-16(8-4-14)23-19(25)13-1-11-18(12-2-13)26-20(27)24-17-9-5-15(22)6-10-17/h1-12H,(H,23,25)(H,24,27)
InChIKeyZGXQTHRBINMOES-UHFFFAOYSA-N
MW417.32 g/mol
LogP6.02
Rot. Bonds4

About O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate

O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate (PubChem CID 4623956) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
PubChem CID4623956
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC NameO-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2N2O2S/c21-14-3-7-16(8-4-14)23-19(25)13-1-11-18(12-2-13)26-20(27)24-17-9-5-15(22)6-10-17/h1-12H,(H,23,25)(H,24,27)
InChIKeyZGXQTHRBINMOES-UHFFFAOYSA-N
XLogP6.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
CID 901822
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
CID 19181144
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 3294264
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610

Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate?
The IUPAC name of O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate (CID 4623956) is O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate is O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate?
The InChIKey is ZGXQTHRBINMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-14-3-7-16(8-4-14)23-19(25)13-1-11-18(12-2-13)26-20(27)24-17-9-5-15(22)6-10-17/h1-12H,(H,23,25)(H,24,27).
What are the key properties of O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate?
O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate has a molecular weight of 417.32 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 4623956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).