O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate

C22H19BrN2O3S — CID 1243935

IUPACO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
SMILESCCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-2-27-19-12-10-17(11-13-19)24-21(26)15-4-3-5-20(14-15)28-22(29)25-18-8-6-16(23)7-9-18/h3-14H,2H2,1H3,(H,24,26)(H,25,29)
InChIKeyBQQUJNGMHMPQSL-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.88
Rot. Bonds6

About O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate

O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate (PubChem CID 1243935) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
PubChem CID1243935
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC NameO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
SMILESCCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-2-27-19-12-10-17(11-13-19)24-21(26)15-4-3-5-20(14-15)28-22(29)25-18-8-6-16(23)7-9-18/h3-14H,2H2,1H3,(H,24,26)(H,25,29)
InChIKeyBQQUJNGMHMPQSL-UHFFFAOYSA-N
XLogP5.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 1243978
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655
O-[3-[(4-fluorophenyl)carbamoyl]phenyl] N-(3-bromophenyl)carbamothioate
CID 4273955
3-N-(3,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057223
3-N-(4-ethoxyphenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 109056979
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 3294264
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
3-acetamido-N-(4-ethoxyphenyl)benzamide
CID 17396899
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699

Frequently Asked Questions

What is the IUPAC name of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate?
The IUPAC name of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate (CID 1243935) is O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate is CCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate?
The InChIKey is BQQUJNGMHMPQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-2-27-19-12-10-17(11-13-19)24-21(26)15-4-3-5-20(14-15)28-22(29)25-18-8-6-16(23)7-9-18/h3-14H,2H2,1H3,(H,24,26)(H,25,29).
What are the key properties of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate?
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate has a molecular weight of 471.38 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 1243935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).