N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide

C18H18N4O4S — CID 46760834

IUPACN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H18N4O4S/c1-3-16(23)19-14-5-4-6-15(11(14)2)20-18(27)21-17(24)12-7-9-13(10-8-12)22(25)26/h4-10H,3H2,1-2H3,(H,19,23)(H2,20,21,24,27)
InChIKeyXFTBRFKZXCNEAU-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.38
Rot. Bonds5

About N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide

N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 46760834) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID46760834
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H18N4O4S/c1-3-16(23)19-14-5-4-6-15(11(14)2)20-18(27)21-17(24)12-7-9-13(10-8-12)22(25)26/h4-10H,3H2,1-2H3,(H,19,23)(H2,20,21,24,27)
InChIKeyXFTBRFKZXCNEAU-UHFFFAOYSA-N
XLogP3.38
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.38
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

4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide (CID 46760834) is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is XFTBRFKZXCNEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-16(23)19-14-5-4-6-15(11(14)2)20-18(27)21-17(24)12-7-9-13(10-8-12)22(25)26/h4-10H,3H2,1-2H3,(H,19,23)(H2,20,21,24,27).
What are the key properties of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide?
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 386.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 46760834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).