3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

C14H12ClN3O2S — CID 802066

IUPAC3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-20-12-5-4-9(7-11(12)15)13(19)18-14(21)17-10-3-2-6-16-8-10/h2-8H,1H3,(H2,17,18,19,21)
InChIKeySTIVWGPINYSJQB-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.87
Rot. Bonds3

About 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 802066) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID802066
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-20-12-5-4-9(7-11(12)15)13(19)18-14(21)17-10-3-2-6-16-8-10/h2-8H,1H3,(H2,17,18,19,21)
InChIKeySTIVWGPINYSJQB-UHFFFAOYSA-N
XLogP2.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 802066) is 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is STIVWGPINYSJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-20-12-5-4-9(7-11(12)15)13(19)18-14(21)17-10-3-2-6-16-8-10/h2-8H,1H3,(H2,17,18,19,21).
What are the key properties of 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 321.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 802066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).