N-[(3-nitrophenyl)carbamothioyl]benzamide

C14H11N3O3S — CID 708498

IUPACN-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h1-9H,(H2,15,16,18,21)
InChIKeyISNKGMPVWYMBRJ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.72
Rot. Bonds3

About N-[(3-nitrophenyl)carbamothioyl]benzamide

N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 708498) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID708498
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h1-9H,(H2,15,16,18,21)
InChIKeyISNKGMPVWYMBRJ-UHFFFAOYSA-N
XLogP2.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.72
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

Benzamide, N-(3-nitrophenyl)-
CID 78503
N'-Phenyl-N-benzoylthiourea
CID 728148
4'-Nitrobenzanilide
CID 76930
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
1-Benzoyl-3-phenylurea
CID 74566
Benzeneacetamide, N-(3-nitrophenyl)-
CID 531991
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
Benzamide, N,N'-(1,3-phenylenebis(iminocarbonothioyl))bis-
CID 3033268
3'-Nitro-2-benzoylacetanilide
CID 292351
1-Benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea
CID 3410064

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 708498) is N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ISNKGMPVWYMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h1-9H,(H2,15,16,18,21).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]benzamide?
N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 301.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 708498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).