N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide

C15H14N4O3S — CID 11438918

IUPACN-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H14N4O3S/c1-16-12-8-7-11(19(21)22)9-13(12)17-15(23)18-14(20)10-5-3-2-4-6-10/h2-9,16H,1H3,(H2,17,18,20,23)
InChIKeyBHSQNVAEXMAMRJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.76
Rot. Bonds4

About N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide

N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide (PubChem CID 11438918) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
PubChem CID11438918
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC NameN-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H14N4O3S/c1-16-12-8-7-11(19(21)22)9-13(12)17-15(23)18-14(20)10-5-3-2-4-6-10/h2-9,16H,1H3,(H2,17,18,20,23)
InChIKeyBHSQNVAEXMAMRJ-UHFFFAOYSA-N
XLogP2.76
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide (CID 11438918) is N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide is CNc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide?
The InChIKey is BHSQNVAEXMAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-16-12-8-7-11(19(21)22)9-13(12)17-15(23)18-14(20)10-5-3-2-4-6-10/h2-9,16H,1H3,(H2,17,18,20,23).
What are the key properties of N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide?
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide has a molecular weight of 330.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide is sourced from PubChem (CID 11438918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).