2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide

C17H17BrN4O3S — CID 4511455

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)Nc2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrN4O3S/c1-11-9-13(7-8-14(11)18)25-10-15(23)20-17(26)22-21-16(24)19-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21,24)(H2,20,22,23,26)
InChIKeyMPWPAFOYRWKPSG-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.86
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide (PubChem CID 4511455) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
PubChem CID4511455
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)Nc2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrN4O3S/c1-11-9-13(7-8-14(11)18)25-10-15(23)20-17(26)22-21-16(24)19-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21,24)(H2,20,22,23,26)
InChIKeyMPWPAFOYRWKPSG-UHFFFAOYSA-N
XLogP2.86
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.86
H-Bond Donors ≤ 54
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

2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4508282
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide (CID 4511455) is 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)NNC(=O)Nc2ccccc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide?
The InChIKey is MPWPAFOYRWKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c1-11-9-13(7-8-14(11)18)25-10-15(23)20-17(26)22-21-16(24)19-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21,24)(H2,20,22,23,26).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide has a molecular weight of 437.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide is sourced from PubChem (CID 4511455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).