N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C22H19BrN2O2S — CID 17134586

IUPACN-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H19BrN2O2S/c23-18-9-11-19(12-10-18)24-22(28)25-21(26)17-7-4-8-20(15-17)27-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,24,25,26,28)
InChIKeyCSTIYLCVIGKSRY-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.20
Rot. Bonds6

About N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134586) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134586
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H19BrN2O2S/c23-18-9-11-19(12-10-18)24-22(28)25-21(26)17-7-4-8-20(15-17)27-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,24,25,26,28)
InChIKeyCSTIYLCVIGKSRY-UHFFFAOYSA-N
XLogP5.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134586) is N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(Br)cc1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is CSTIYLCVIGKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c23-18-9-11-19(12-10-18)24-22(28)25-21(26)17-7-4-8-20(15-17)27-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H2,24,25,26,28).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 455.38 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).