N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide

C17H16BrN3O3S — CID 4505092

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H16BrN3O3S/c18-13-6-8-14(9-7-13)24-11-16(23)20-21-17(25)19-15(22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,25)
InChIKeyZBEHIJGDCZKJHS-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.09
Rot. Bonds5

About N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide (PubChem CID 4505092) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
PubChem CID4505092
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H16BrN3O3S/c18-13-6-8-14(9-7-13)24-11-16(23)20-21-17(25)19-15(22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,25)
InChIKeyZBEHIJGDCZKJHS-UHFFFAOYSA-N
XLogP2.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4508282
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
[[2-(4-bromophenoxy)acetyl]amino]thiourea
CID 46706012
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 3332977

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide (CID 4505092) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide is O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The InChIKey is ZBEHIJGDCZKJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c18-13-6-8-14(9-7-13)24-11-16(23)20-21-17(25)19-15(22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,25).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide has a molecular weight of 422.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 4505092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).