2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide

C16H14N4O5S — CID 3469551

IUPAC2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5S/c21-14(10-25-11-6-2-1-3-7-11)18-19-16(26)17-15(22)12-8-4-5-9-13(12)20(23)24/h1-9H,10H2,(H,18,21)(H2,17,19,22,26)
InChIKeyBJFGCXQBFHINMR-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.31
Rot. Bonds5

About 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide

2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide (PubChem CID 3469551) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
PubChem CID3469551
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5S/c21-14(10-25-11-6-2-1-3-7-11)18-19-16(26)17-15(22)12-8-4-5-9-13(12)20(23)24/h1-9H,10H2,(H,18,21)(H2,17,19,22,26)
InChIKeyBJFGCXQBFHINMR-UHFFFAOYSA-N
XLogP1.31
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.31
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-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
2-nitro-N'-[2-(4-phenylphenoxy)acetyl]benzohydrazide
CID 4512739
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3474300
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4957776
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide (CID 3469551) is 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide is O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The InChIKey is BJFGCXQBFHINMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c21-14(10-25-11-6-2-1-3-7-11)18-19-16(26)17-15(22)12-8-4-5-9-13(12)20(23)24/h1-9H,10H2,(H,18,21)(H2,17,19,22,26).
What are the key properties of 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide has a molecular weight of 374.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3469551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).