3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C25H25N3O3S — CID 17229944

IUPAC3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-28(21-10-6-5-7-11-21)24(30)18-13-15-20(16-14-18)26-25(32)27-23(29)19-9-8-12-22(17-19)31-4-2/h5-17H,3-4H2,1-2H3,(H2,26,27,29,32)
InChIKeyIEFPDMIEYQYMHI-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.88
Rot. Bonds7

About 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17229944) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17229944
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-28(21-10-6-5-7-11-21)24(30)18-13-15-20(16-14-18)26-25(32)27-23(29)19-9-8-12-22(17-19)31-4-2/h5-17H,3-4H2,1-2H3,(H2,26,27,29,32)
InChIKeyIEFPDMIEYQYMHI-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.88
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

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17229944) is 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is IEFPDMIEYQYMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-28(21-10-6-5-7-11-21)24(30)18-13-15-20(16-14-18)26-25(32)27-23(29)19-9-8-12-22(17-19)31-4-2/h5-17H,3-4H2,1-2H3,(H2,26,27,29,32).
What are the key properties of 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17229944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).