5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

C18H17BrClN3O3S — CID 17353410

IUPAC5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c1-2-26-15-8-5-12(19)10-14(15)17(25)21-18(27)23-22-16(24)9-11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyWKYLJOHSPZFBHU-UHFFFAOYSA-N
MW470.78 g/mol
LogP3.38
Rot. Bonds5

About 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17353410) has the molecular formula C18H17BrClN3O3S and a molecular weight of 470.78 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
PubChem CID17353410
Molecular FormulaC18H17BrClN3O3S
Molecular Weight470.78 g/mol
Exact Mass468.99
IUPAC Name5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c1-2-26-15-8-5-12(19)10-14(15)17(25)21-18(27)23-22-16(24)9-11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyWKYLJOHSPZFBHU-UHFFFAOYSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 53.38
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

5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
5-bromo-2-ethoxy-N'-(2-phenylacetyl)benzohydrazide
CID 17353032
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
5-bromo-N'-[2-(4-chlorophenyl)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17051761
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (CID 17353410) is 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is WKYLJOHSPZFBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3S/c1-2-26-15-8-5-12(19)10-14(15)17(25)21-18(27)23-22-16(24)9-11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 470.78 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17353410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).