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

C24H24N2O4S — CID 1243978

IUPACO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
SMILESCCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(OCC)cc3)c2)cc1
InChIInChI=1S/C24H24N2O4S/c1-3-28-20-12-8-18(9-13-20)25-23(27)17-6-5-7-22(16-17)30-24(31)26-19-10-14-21(15-11-19)29-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyIYDRSDVRQHWJCJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.51
Rot. Bonds8

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

O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate (PubChem CID 1243978) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
PubChem CID1243978
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameO-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
SMILESCCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(OCC)cc3)c2)cc1
InChIInChI=1S/C24H24N2O4S/c1-3-28-20-12-8-18(9-13-20)25-23(27)17-6-5-7-22(16-17)30-24(31)26-19-10-14-21(15-11-19)29-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyIYDRSDVRQHWJCJ-UHFFFAOYSA-N
XLogP5.51
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromophenyl)carbamothioate
CID 1243935
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655
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
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
3-acetamido-N-(4-ethoxyphenyl)benzamide
CID 17396899
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
3-(difluoromethoxy)-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925305
3-N-(3,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057223
1-N-(4-ethoxyphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050601
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088

Frequently Asked Questions

What is the IUPAC name of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The IUPAC name of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate (CID 1243978) is O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate.
What is the SMILES notation for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The canonical SMILES for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate is CCOc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(OCC)cc3)c2)cc1.
What is the InChIKey of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
The InChIKey is IYDRSDVRQHWJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-3-28-20-12-8-18(9-13-20)25-23(27)17-6-5-7-22(16-17)30-24(31)26-19-10-14-21(15-11-19)29-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,31).
What are the key properties of O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate?
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate has a molecular weight of 436.53 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate is sourced from PubChem (CID 1243978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).