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

C17H15BrFN3O3S — CID 4950518

IUPACN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)ccc1Br
InChIInChI=1S/C17H15BrFN3O3S/c1-10-8-11(6-7-13(10)18)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeySANOMELPBYTJNB-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.61
Rot. Bonds4

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

N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950518) has the molecular formula C17H15BrFN3O3S and a molecular weight of 440.29 g/mol. Its IUPAC name is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
PubChem CID4950518
Molecular FormulaC17H15BrFN3O3S
Molecular Weight440.29 g/mol
Exact Mass439.00
IUPAC NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)ccc1Br
InChIInChI=1S/C17H15BrFN3O3S/c1-10-8-11(6-7-13(10)18)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeySANOMELPBYTJNB-UHFFFAOYSA-N
XLogP2.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 52.61
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

N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950468
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
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]naphthalene-1-carbohydrazide
CID 5210988
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (CID 4950518) is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)ccc1Br.
What is the InChIKey of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The InChIKey is SANOMELPBYTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3S/c1-10-8-11(6-7-13(10)18)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide has a molecular weight of 440.29 g/mol, XLogP of 2.61, 4 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]-2-fluorobenzamide is sourced from PubChem (CID 4950518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).