O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate

C23H22N2O2S — CID 1096975

IUPACO-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate
SMILESCc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C
InChIInChI=1S/C23H22N2O2S/c1-16-9-12-20(15-17(16)2)25(3)23(28)27-21-13-10-18(11-14-21)22(26)24-19-7-5-4-6-8-19/h4-15H,1-3H3,(H,24,26)
InChIKeySPOYNJCDGXLNCK-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.36
Rot. Bonds4

About O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate

O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate (PubChem CID 1096975) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameO-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate
PubChem CID1096975
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameO-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate
SMILESCc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C
InChIInChI=1S/C23H22N2O2S/c1-16-9-12-20(15-17(16)2)25(3)23(28)27-21-13-10-18(11-14-21)22(26)24-19-7-5-4-6-8-19/h4-15H,1-3H3,(H,24,26)
InChIKeySPOYNJCDGXLNCK-UHFFFAOYSA-N
XLogP5.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate
CID 1096973
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17359274
O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate
CID 4155570
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750
[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
CID 5471256
[4-[[4-(dimethylamino)benzoyl]amino]phenyl] carbamate
CID 151717833
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
CID 4218816
(4-benzamidophenyl) acetate
CID 34734144
4-[dimethylsulfamoyl(methyl)amino]-N-phenylbenzamide
CID 53283335
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
[4-[[3-(phenylcarbamoyl)phenyl]carbamoyl]phenyl] N,N-diethylcarbamate
CID 155545014

Frequently Asked Questions

What is the IUPAC name of O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate?
The IUPAC name of O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate (CID 1096975) is O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate.
What is the SMILES notation for O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate?
The canonical SMILES for O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate is Cc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C.
What is the InChIKey of O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate?
The InChIKey is SPOYNJCDGXLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-16-9-12-20(15-17(16)2)25(3)23(28)27-21-13-10-18(11-14-21)22(26)24-19-7-5-4-6-8-19/h4-15H,1-3H3,(H,24,26).
What are the key properties of O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate?
O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate has a molecular weight of 390.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate is sourced from PubChem (CID 1096975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).