3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide

C14H15N3O4S2 — CID 2306173

IUPAC3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC
InChIInChI=1S/C14H15N3O4S2/c1-19-9-6-8(7-10(20-2)11(9)21-3)12(18)16-13(22)17-14-15-4-5-23-14/h4-7H,1-3H3,(H2,15,16,17,18,22)
InChIKeyJELXXKVFQGTPND-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.30
Rot. Bonds5

About 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide

3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide (PubChem CID 2306173) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
PubChem CID2306173
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Name3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC
InChIInChI=1S/C14H15N3O4S2/c1-19-9-6-8(7-10(20-2)11(9)21-3)12(18)16-13(22)17-14-15-4-5-23-14/h4-7H,1-3H3,(H2,15,16,17,18,22)
InChIKeyJELXXKVFQGTPND-UHFFFAOYSA-N
XLogP2.30
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide (CID 2306173) is 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide is COc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is JELXXKVFQGTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-19-9-6-8(7-10(20-2)11(9)21-3)12(18)16-13(22)17-14-15-4-5-23-14/h4-7H,1-3H3,(H2,15,16,17,18,22).
What are the key properties of 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 353.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2306173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).