4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide

C15H13N5O4S — CID 3302859

IUPAC4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4S/c1-9-2-3-11(8-12(9)20(23)24)13(21)17-15(25)19-18-14(22)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,22)(H2,17,19,21,25)
InChIKeyOWIDOXSRYSBQKS-UHFFFAOYSA-N
MW359.37 g/mol
LogP1.25
Rot. Bonds3

About 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide

4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (PubChem CID 3302859) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
PubChem CID3302859
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Name4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4S/c1-9-2-3-11(8-12(9)20(23)24)13(21)17-15(25)19-18-14(22)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,22)(H2,17,19,21,25)
InChIKeyOWIDOXSRYSBQKS-UHFFFAOYSA-N
XLogP1.25
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
N'-(4-methyl-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3316001
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (CID 3302859) is 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The InChIKey is OWIDOXSRYSBQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-9-2-3-11(8-12(9)20(23)24)13(21)17-15(25)19-18-14(22)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,22)(H2,17,19,21,25).
What are the key properties of 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide has a molecular weight of 359.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).