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

C19H19BrClN3O4S — CID 3293934

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H19BrClN3O4S/c1-2-12-3-6-14(7-4-12)27-11-18(26)23-24-19(29)22-17(25)10-28-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyBZAYRDGAPUTJSI-UHFFFAOYSA-N
MW500.80 g/mol
LogP3.14
Rot. Bonds7

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

2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3293934) has the molecular formula C19H19BrClN3O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3293934
Molecular FormulaC19H19BrClN3O4S
Molecular Weight500.80 g/mol
Exact Mass499.00
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H19BrClN3O4S/c1-2-12-3-6-14(7-4-12)27-11-18(26)23-24-19(29)22-17(25)10-28-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyBZAYRDGAPUTJSI-UHFFFAOYSA-N
XLogP3.14
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3293934) is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is BZAYRDGAPUTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S/c1-2-12-3-6-14(7-4-12)27-11-18(26)23-24-19(29)22-17(25)10-28-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 500.80 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3293934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).