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

C20H21BrClN3O4S — CID 4941818

IUPACN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C20H21BrClN3O4S/c1-2-3-10-28-16-7-5-4-6-14(16)19(27)23-20(30)25-24-18(26)12-29-17-9-8-13(21)11-15(17)22/h4-9,11H,2-3,10,12H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyXCCIPIKWUHWMIT-UHFFFAOYSA-N
MW514.83 g/mol
LogP4.00
Rot. Bonds8

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

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide (PubChem CID 4941818) has the molecular formula C20H21BrClN3O4S and a molecular weight of 514.83 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
PubChem CID4941818
Molecular FormulaC20H21BrClN3O4S
Molecular Weight514.83 g/mol
Exact Mass513.01
IUPAC NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C20H21BrClN3O4S/c1-2-3-10-28-16-7-5-4-6-14(16)19(27)23-20(30)25-24-18(26)12-29-17-9-8-13(21)11-15(17)22/h4-9,11H,2-3,10,12H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyXCCIPIKWUHWMIT-UHFFFAOYSA-N
XLogP4.00
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
2-butoxy-N'-[2-(2,4-dibromophenoxy)acetyl]benzohydrazide
CID 4941221
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide?
The IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide (CID 4941818) is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide?
The InChIKey is XCCIPIKWUHWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4S/c1-2-3-10-28-16-7-5-4-6-14(16)19(27)23-20(30)25-24-18(26)12-29-17-9-8-13(21)11-15(17)22/h4-9,11H,2-3,10,12H2,1H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide?
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide has a molecular weight of 514.83 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide is sourced from PubChem (CID 4941818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).