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

C12H14BrN3O3S — CID 4922762

IUPACN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C12H14BrN3O3S/c1-7-5-9(3-4-10(7)13)19-6-11(18)15-16-12(20)14-8(2)17/h3-5H,6H2,1-2H3,(H,15,18)(H2,14,16,17,20)
InChIKeyXVSBJCVSSIUCSV-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.18
Rot. Bonds3

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

N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4922762) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4922762
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C12H14BrN3O3S/c1-7-5-9(3-4-10(7)13)19-6-11(18)15-16-12(20)14-8(2)17/h3-5H,6H2,1-2H3,(H,15,18)(H2,14,16,17,20)
InChIKeyXVSBJCVSSIUCSV-UHFFFAOYSA-N
XLogP1.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.18
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

2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
CID 17385948
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4922762) is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is CC(=O)NC(=S)NNC(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is XVSBJCVSSIUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-7-5-9(3-4-10(7)13)19-6-11(18)15-16-12(20)14-8(2)17/h3-5H,6H2,1-2H3,(H,15,18)(H2,14,16,17,20).
What are the key properties of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 360.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4922762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).