3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

C20H21Br2N3O4S — CID 17352502

IUPAC3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H21Br2N3O4S/c1-12(2)10-29-17-8-3-13(9-16(17)22)19(27)23-20(30)25-24-18(26)11-28-15-6-4-14(21)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyCHHQHIQYNGQOLI-UHFFFAOYSA-N
MW559.28 g/mol
LogP3.96
Rot. Bonds7

About 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352502) has the molecular formula C20H21Br2N3O4S and a molecular weight of 559.28 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17352502
Molecular FormulaC20H21Br2N3O4S
Molecular Weight559.28 g/mol
Exact Mass556.96
IUPAC Name3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H21Br2N3O4S/c1-12(2)10-29-17-8-3-13(9-16(17)22)19(27)23-20(30)25-24-18(26)11-28-15-6-4-14(21)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyCHHQHIQYNGQOLI-UHFFFAOYSA-N
XLogP3.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.28
LogP ≤ 53.96
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

3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-N'-[2-(4-ethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351905
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17051365
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352502) is 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is CHHQHIQYNGQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4S/c1-12(2)10-29-17-8-3-13(9-16(17)22)19(27)23-20(30)25-24-18(26)11-28-15-6-4-14(21)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 559.28 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).