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

C15H14N4O4S — CID 802081

IUPAC4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-9-5-6-16-13(7-9)17-15(24)18-14(20)10-3-4-12(23-2)11(8-10)19(21)22/h3-8H,1-2H3,(H2,16,17,18,20,24)
InChIKeyBMGPVQBGFOGUKW-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.43
Rot. Bonds4

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

4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 802081) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
PubChem CID802081
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-9-5-6-16-13(7-9)17-15(24)18-14(20)10-3-4-12(23-2)11(8-10)19(21)22/h3-8H,1-2H3,(H2,16,17,18,20,24)
InChIKeyBMGPVQBGFOGUKW-UHFFFAOYSA-N
XLogP2.43
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide (CID 802081) is 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is BMGPVQBGFOGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-9-5-6-16-13(7-9)17-15(24)18-14(20)10-3-4-12(23-2)11(8-10)19(21)22/h3-8H,1-2H3,(H2,16,17,18,20,24).
What are the key properties of 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 346.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 802081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).