O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate

C22H19ClN2O3S — CID 1096973

IUPACO-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate
SMILESCOc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-25(18-8-12-19(27-2)13-9-18)22(29)28-20-10-6-15(7-11-20)21(26)24-17-5-3-4-16(23)14-17/h3-14H,1-2H3,(H,24,26)
InChIKeyJAMJVAOKKWAGHH-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.40
Rot. Bonds5

About O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate

O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate (PubChem CID 1096973) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameO-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate
PubChem CID1096973
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC NameO-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate
SMILESCOc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-25(18-8-12-19(27-2)13-9-18)22(29)28-20-10-6-15(7-11-20)21(26)24-17-5-3-4-16(23)14-17/h3-14H,1-2H3,(H,24,26)
InChIKeyJAMJVAOKKWAGHH-UHFFFAOYSA-N
XLogP5.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750
O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate
CID 1096975
N-[3-chloro-5-[(4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 68786791
N-(3-chlorophenyl)-4-propan-2-yloxybenzamide
CID 823397
N-[4-[acetyl(methyl)amino]phenyl]-4-methoxybenzamide
CID 730548
4-(4-methoxy-N-methylanilino)sulfanyl-N-(3-methoxyphenyl)benzamide
CID 139505953
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
N-(3-chlorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 162640903
3-chloro-N-[4-methoxy-3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 46323153
(3-chlorophenyl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 1305098
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1344751

Frequently Asked Questions

What is the IUPAC name of O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate?
The IUPAC name of O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate (CID 1096973) is O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate.
What is the SMILES notation for O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate?
The canonical SMILES for O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate is COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate?
The InChIKey is JAMJVAOKKWAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-25(18-8-12-19(27-2)13-9-18)22(29)28-20-10-6-15(7-11-20)21(26)24-17-5-3-4-16(23)14-17/h3-14H,1-2H3,(H,24,26).
What are the key properties of O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate?
O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate has a molecular weight of 426.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate is sourced from PubChem (CID 1096973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).