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

C16H12BrClFN3O3S — CID 3365573

IUPACN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrClFN3O3S/c17-10-3-6-13(12(18)7-10)25-8-14(23)21-22-16(26)20-15(24)9-1-4-11(19)5-2-9/h1-7H,8H2,(H,21,23)(H2,20,22,24,26)
InChIKeyDDVQWVFALSNPIN-UHFFFAOYSA-N
MW460.71 g/mol
LogP2.96
Rot. Bonds4

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

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide (PubChem CID 3365573) has the molecular formula C16H12BrClFN3O3S and a molecular weight of 460.71 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
PubChem CID3365573
Molecular FormulaC16H12BrClFN3O3S
Molecular Weight460.71 g/mol
Exact Mass458.95
IUPAC NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrClFN3O3S/c17-10-3-6-13(12(18)7-10)25-8-14(23)21-22-16(26)20-15(24)9-1-4-11(19)5-2-9/h1-7H,8H2,(H,21,23)(H2,20,22,24,26)
InChIKeyDDVQWVFALSNPIN-UHFFFAOYSA-N
XLogP2.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 52.96
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-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
CID 2208797
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide (CID 3365573) is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide is O=C(COc1ccc(Br)cc1Cl)NNC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
The InChIKey is DDVQWVFALSNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3O3S/c17-10-3-6-13(12(18)7-10)25-8-14(23)21-22-16(26)20-15(24)9-1-4-11(19)5-2-9/h1-7H,8H2,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide?
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide has a molecular weight of 460.71 g/mol, XLogP of 2.96, 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-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 3365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).