4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C15H14N4O4S — CID 881859

IUPAC4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-23-13-5-4-11(7-12(13)19(21)22)14(20)18-15(24)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20,24)
InChIKeyHMSMCIIZHWWZTF-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.80
Rot. Bonds5

About 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 881859) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID881859
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-23-13-5-4-11(7-12(13)19(21)22)14(20)18-15(24)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20,24)
InChIKeyHMSMCIIZHWWZTF-UHFFFAOYSA-N
XLogP1.80
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.80
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-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 881859) is 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is HMSMCIIZHWWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-23-13-5-4-11(7-12(13)19(21)22)14(20)18-15(24)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20,24).
What are the key properties of 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 346.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 881859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).