N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

C18H17BrN4O5S — CID 3356922

IUPACN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H17BrN4O5S/c1-2-11-6-7-15(14(19)8-11)28-10-16(24)21-22-18(29)20-17(25)12-4-3-5-13(9-12)23(26)27/h3-9H,2,10H2,1H3,(H,21,24)(H2,20,22,25,29)
InChIKeyASECXZIJZBDLLK-UHFFFAOYSA-N
MW481.33 g/mol
LogP2.63
Rot. Bonds6

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 3356922) has the molecular formula C18H17BrN4O5S and a molecular weight of 481.33 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
PubChem CID3356922
Molecular FormulaC18H17BrN4O5S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H17BrN4O5S/c1-2-11-6-7-15(14(19)8-11)28-10-16(24)21-22-18(29)20-17(25)12-4-3-5-13(9-12)23(26)27/h3-9H,2,10H2,1H3,(H,21,24)(H2,20,22,25,29)
InChIKeyASECXZIJZBDLLK-UHFFFAOYSA-N
XLogP2.63
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (CID 3356922) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is ASECXZIJZBDLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O5S/c1-2-11-6-7-15(14(19)8-11)28-10-16(24)21-22-18(29)20-17(25)12-4-3-5-13(9-12)23(26)27/h3-9H,2,10H2,1H3,(H,21,24)(H2,20,22,25,29).
What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 481.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3356922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).