N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide

C17H15BrClN3O3S — CID 3363686

IUPACN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H15BrClN3O3S/c1-10-3-2-4-11(7-10)16(24)20-17(26)22-21-15(23)9-25-14-6-5-12(18)8-13(14)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyKTQJBHUSOCLDCE-UHFFFAOYSA-N
MW456.75 g/mol
LogP3.13
Rot. Bonds4

About N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide (PubChem CID 3363686) has the molecular formula C17H15BrClN3O3S and a molecular weight of 456.75 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
PubChem CID3363686
Molecular FormulaC17H15BrClN3O3S
Molecular Weight456.75 g/mol
Exact Mass454.97
IUPAC NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H15BrClN3O3S/c1-10-3-2-4-11(7-10)16(24)20-17(26)22-21-15(23)9-25-14-6-5-12(18)8-13(14)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyKTQJBHUSOCLDCE-UHFFFAOYSA-N
XLogP3.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.75
LogP ≤ 53.13
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]-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-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573
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]-2-butoxybenzamide
CID 4941818
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 5245314
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide (CID 3363686) is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The InChIKey is KTQJBHUSOCLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O3S/c1-10-3-2-4-11(7-10)16(24)20-17(26)22-21-15(23)9-25-14-6-5-12(18)8-13(14)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide has a molecular weight of 456.75 g/mol, XLogP of 3.13, 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]-3-methylbenzamide is sourced from PubChem (CID 3363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).