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

C22H19IN2O3S — CID 3294264

IUPACO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
SMILESCCOc1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C22H19IN2O3S/c1-2-27-19-13-9-18(10-14-19)25-22(29)28-20-11-3-15(4-12-20)21(26)24-17-7-5-16(23)6-8-17/h3-14H,2H2,1H3,(H,24,26)(H,25,29)
InChIKeyQIEHADXSJXMXKW-UHFFFAOYSA-N
MW518.38 g/mol
LogP5.72
Rot. Bonds6

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

O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate (PubChem CID 3294264) has the molecular formula C22H19IN2O3S and a molecular weight of 518.38 g/mol. Its IUPAC name is O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
PubChem CID3294264
Molecular FormulaC22H19IN2O3S
Molecular Weight518.38 g/mol
Exact Mass518.02
IUPAC NameO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
SMILESCCOc1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C22H19IN2O3S/c1-2-27-19-13-9-18(10-14-19)25-22(29)28-20-11-3-15(4-12-20)21(26)24-17-7-5-16(23)6-8-17/h3-14H,2H2,1H3,(H,24,26)(H,25,29)
InChIKeyQIEHADXSJXMXKW-UHFFFAOYSA-N
XLogP5.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
CID 4623956
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
CID 1243935
N-(4-ethoxyphenyl)-4-[(2-hydroxyacetyl)amino]benzamide
CID 8006880
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylbenzamide
CID 7929215
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 4945151
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254

Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The IUPAC name of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate (CID 3294264) is O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate.
What is the SMILES notation for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The canonical SMILES for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate is CCOc1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1.
What is the InChIKey of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The InChIKey is QIEHADXSJXMXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O3S/c1-2-27-19-13-9-18(10-14-19)25-22(29)28-20-11-3-15(4-12-20)21(26)24-17-7-5-16(23)6-8-17/h3-14H,2H2,1H3,(H,24,26)(H,25,29).
What are the key properties of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate has a molecular weight of 518.38 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate is sourced from PubChem (CID 3294264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).