2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide

C17H15BrN4O5S — CID 4503735

IUPAC2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C17H15BrN4O5S/c1-10-5-6-14(13(18)7-10)27-9-15(23)19-17(28)21-20-16(24)11-3-2-4-12(8-11)22(25)26/h2-8H,9H2,1H3,(H,20,24)(H2,19,21,23,28)
InChIKeyTVSAKIKNGLZFGP-UHFFFAOYSA-N
MW467.30 g/mol
LogP2.38
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4503735) has the molecular formula C17H15BrN4O5S and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
PubChem CID4503735
Molecular FormulaC17H15BrN4O5S
Molecular Weight467.30 g/mol
Exact Mass465.99
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C17H15BrN4O5S/c1-10-5-6-14(13(18)7-10)27-9-15(23)19-17(28)21-20-16(24)11-3-2-4-12(8-11)22(25)26/h2-8H,9H2,1H3,(H,20,24)(H2,19,21,23,28)
InChIKeyTVSAKIKNGLZFGP-UHFFFAOYSA-N
XLogP2.38
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 52.38
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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176414
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide (CID 4503735) is 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is TVSAKIKNGLZFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O5S/c1-10-5-6-14(13(18)7-10)27-9-15(23)19-17(28)21-20-16(24)11-3-2-4-12(8-11)22(25)26/h2-8H,9H2,1H3,(H,20,24)(H2,19,21,23,28).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 467.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4503735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).