2-nitro-N-(1-phenylethylcarbamothioyl)benzamide

C16H15N3O3S — CID 3494931

IUPAC2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-11(12-7-3-2-4-8-12)17-16(23)18-15(20)13-9-5-6-10-14(13)19(21)22/h2-11H,1H3,(H2,17,18,20,23)
InChIKeyXNQGAVIXBANBCR-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.96
Rot. Bonds4

About 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide

2-nitro-N-(1-phenylethylcarbamothioyl)benzamide (PubChem CID 3494931) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
PubChem CID3494931
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-11(12-7-3-2-4-8-12)17-16(23)18-15(20)13-9-5-6-10-14(13)19(21)22/h2-11H,1H3,(H2,17,18,20,23)
InChIKeyXNQGAVIXBANBCR-UHFFFAOYSA-N
XLogP2.96
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide (CID 3494931) is 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide is CC(NC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide?
The InChIKey is XNQGAVIXBANBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11(12-7-3-2-4-8-12)17-16(23)18-15(20)13-9-5-6-10-14(13)19(21)22/h2-11H,1H3,(H2,17,18,20,23).
What are the key properties of 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide?
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide has a molecular weight of 329.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 3494931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).