4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide

C19H19BrN4O4S — CID 4508282

IUPAC4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESO=C(CCC(=O)Nc1ccccc1)NNC(=S)NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4S/c20-13-6-8-15(9-7-13)28-12-18(27)22-19(29)24-23-17(26)11-10-16(25)21-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyVPZMHZDQCBMZKI-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.27
Rot. Bonds7

About 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide

4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide (PubChem CID 4508282) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
PubChem CID4508282
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC Name4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESO=C(CCC(=O)Nc1ccccc1)NNC(=S)NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4S/c20-13-6-8-15(9-7-13)28-12-18(27)22-19(29)24-23-17(26)11-10-16(25)21-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,29)
InChIKeyVPZMHZDQCBMZKI-UHFFFAOYSA-N
XLogP2.27
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3342560
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The IUPAC name of 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide (CID 4508282) is 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide is O=C(CCC(=O)Nc1ccccc1)NNC(=S)NC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The InChIKey is VPZMHZDQCBMZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S/c20-13-6-8-15(9-7-13)28-12-18(27)22-19(29)24-23-17(26)11-10-16(25)21-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,29).
What are the key properties of 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide has a molecular weight of 479.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 4508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).