3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide

C15H14N4O3S — CID 3757488

IUPAC3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C15H14N4O3S/c1-9-8-11(6-7-12(9)19(21)22)14(20)18-15(23)17-13-5-3-4-10(2)16-13/h3-8H,1-2H3,(H2,16,17,18,20,23)
InChIKeyGBJKOIFUGKGOIA-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.73
Rot. Bonds3

About 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide

3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 3757488) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide
PubChem CID3757488
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C15H14N4O3S/c1-9-8-11(6-7-12(9)19(21)22)14(20)18-15(23)17-13-5-3-4-10(2)16-13/h3-8H,1-2H3,(H2,16,17,18,20,23)
InChIKeyGBJKOIFUGKGOIA-UHFFFAOYSA-N
XLogP2.73
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 880481
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
N-(3-methoxy-6-methyl-2-pyridinyl)-3-methyl-4-nitrobenzamide
CID 71982985
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 3996462
3-methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 966005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide (CID 3757488) is 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide is Cc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is GBJKOIFUGKGOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-8-11(6-7-12(9)19(21)22)14(20)18-15(23)17-13-5-3-4-10(2)16-13/h3-8H,1-2H3,(H2,16,17,18,20,23).
What are the key properties of 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide?
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 330.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3757488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).