N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide

C22H16N4O4S — CID 1340129

IUPACN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C22H16N4O4S/c1-13-16(21-23-18-6-2-3-8-19(18)30-21)5-4-7-17(13)24-22(31)25-20(27)14-9-11-15(12-10-14)26(28)29/h2-12H,1H3,(H2,24,25,27,31)
InChIKeyXITNBEXYRJVQFD-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.84
Rot. Bonds4

About N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide

N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 1340129) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID1340129
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C22H16N4O4S/c1-13-16(21-23-18-6-2-3-8-19(18)30-21)5-4-7-17(13)24-22(31)25-20(27)14-9-11-15(12-10-14)26(28)29/h2-12H,1H3,(H2,24,25,27,31)
InChIKeyXITNBEXYRJVQFD-UHFFFAOYSA-N
XLogP4.84
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114083
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 135718037
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945774
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide (CID 1340129) is N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide is Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is XITNBEXYRJVQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c1-13-16(21-23-18-6-2-3-8-19(18)30-21)5-4-7-17(13)24-22(31)25-20(27)14-9-11-15(12-10-14)26(28)29/h2-12H,1H3,(H2,24,25,27,31).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 432.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1340129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).