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

C17H15BrFN3O3S — CID 5088862

IUPACN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrFN3O3S/c1-10-8-12(18)4-7-14(10)25-9-15(23)21-22-17(26)20-16(24)11-2-5-13(19)6-3-11/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyPSIWOQOJVGEJKB-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.61
Rot. Bonds4

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

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide (PubChem CID 5088862) has the molecular formula C17H15BrFN3O3S and a molecular weight of 440.29 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
PubChem CID5088862
Molecular FormulaC17H15BrFN3O3S
Molecular Weight440.29 g/mol
Exact Mass439.00
IUPAC NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrFN3O3S/c1-10-8-12(18)4-7-14(10)25-9-15(23)21-22-17(26)20-16(24)11-2-5-13(19)6-3-11/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyPSIWOQOJVGEJKB-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-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide (CID 5088862) is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide is Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The InChIKey is PSIWOQOJVGEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3S/c1-10-8-12(18)4-7-14(10)25-9-15(23)21-22-17(26)20-16(24)11-2-5-13(19)6-3-11/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-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-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 5088862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).