N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide

C16H14N4O4S — CID 17354104

IUPACN-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O4S/c1-17-15(22)12-4-2-3-5-13(12)18-16(25)19-14(21)10-6-8-11(9-7-10)20(23)24/h2-9H,1H3,(H,17,22)(H2,18,19,21,25)
InChIKeyDNDGAMVRYXVYFF-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.08
Rot. Bonds4

About N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide

N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide (PubChem CID 17354104) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
PubChem CID17354104
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O4S/c1-17-15(22)12-4-2-3-5-13(12)18-16(25)19-14(21)10-6-8-11(9-7-10)20(23)24/h2-9H,1H3,(H,17,22)(H2,18,19,21,25)
InChIKeyDNDGAMVRYXVYFF-UHFFFAOYSA-N
XLogP2.08
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.08
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

2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 4939105
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide (CID 17354104) is N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide is CNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The InChIKey is DNDGAMVRYXVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-17-15(22)12-4-2-3-5-13(12)18-16(25)19-14(21)10-6-8-11(9-7-10)20(23)24/h2-9H,1H3,(H,17,22)(H2,18,19,21,25).
What are the key properties of N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide has a molecular weight of 358.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17354104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).