2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide

C17H16BrClN4O4S — CID 3392317

IUPAC2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)NCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16BrClN4O4S/c18-11-1-4-13(5-2-11)27-10-16(24)22-17(28)21-8-7-20-15-6-3-12(23(25)26)9-14(15)19/h1-6,9,20H,7-8,10H2,(H2,21,22,24,28)
InChIKeyJYRGLMPWTGGPOF-UHFFFAOYSA-N
MW487.76 g/mol
LogP3.49
Rot. Bonds8

About 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide

2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide (PubChem CID 3392317) has the molecular formula C17H16BrClN4O4S and a molecular weight of 487.76 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
PubChem CID3392317
Molecular FormulaC17H16BrClN4O4S
Molecular Weight487.76 g/mol
Exact Mass485.98
IUPAC Name2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)NCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16BrClN4O4S/c18-11-1-4-13(5-2-11)27-10-16(24)22-17(28)21-8-7-20-15-6-3-12(23(25)26)9-14(15)19/h1-6,9,20H,7-8,10H2,(H2,21,22,24,28)
InChIKeyJYRGLMPWTGGPOF-UHFFFAOYSA-N
XLogP3.49
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.76
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799
2-(4-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 1338216
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide (CID 3392317) is 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide is O=C(COc1ccc(Br)cc1)NC(=S)NCCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide?
The InChIKey is JYRGLMPWTGGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O4S/c18-11-1-4-13(5-2-11)27-10-16(24)22-17(28)21-8-7-20-15-6-3-12(23(25)26)9-14(15)19/h1-6,9,20H,7-8,10H2,(H2,21,22,24,28).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide has a molecular weight of 487.76 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide is sourced from PubChem (CID 3392317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).