N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide

C20H22N4O5S — CID 4923804

IUPACN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5S/c1-3-13(2)14-8-10-15(11-9-14)29-12-18(25)22-23-20(30)21-19(26)16-6-4-5-7-17(16)24(27)28/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H2,21,23,26,30)
InChIKeyWUWCKFUOKLTWIQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.82
Rot. Bonds7

About N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 4923804) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID4923804
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5S/c1-3-13(2)14-8-10-15(11-9-14)29-12-18(25)22-23-20(30)21-19(26)16-6-4-5-7-17(16)24(27)28/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H2,21,23,26,30)
InChIKeyWUWCKFUOKLTWIQ-UHFFFAOYSA-N
XLogP2.82
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.82
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

2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
2-nitro-N'-[2-(4-phenylphenoxy)acetyl]benzohydrazide
CID 4512739
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4923851

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide (CID 4923804) is N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide is CCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is WUWCKFUOKLTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-13(2)14-8-10-15(11-9-14)29-12-18(25)22-23-20(30)21-19(26)16-6-4-5-7-17(16)24(27)28/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H2,21,23,26,30).
What are the key properties of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 430.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 4923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).