3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide

C16H16IN3O2S — CID 1294776

IUPAC3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1
InChIInChI=1S/C16H16IN3O2S/c1-3-22-12-6-4-5-11(9-12)15(21)20-16(23)19-14-8-7-13(17)10(2)18-14/h4-9H,3H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyRQBBHWVGDZFKNL-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.52
Rot. Bonds4

About 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide

3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 1294776) has the molecular formula C16H16IN3O2S and a molecular weight of 441.29 g/mol. Its IUPAC name is 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
PubChem CID1294776
Molecular FormulaC16H16IN3O2S
Molecular Weight441.29 g/mol
Exact Mass441.00
IUPAC Name3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1
InChIInChI=1S/C16H16IN3O2S/c1-3-22-12-6-4-5-11(9-12)15(21)20-16(23)19-14-8-7-13(17)10(2)18-14/h4-9H,3H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyRQBBHWVGDZFKNL-UHFFFAOYSA-N
XLogP3.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
CID 22783177
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide (CID 1294776) is 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1.
What is the InChIKey of 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is RQBBHWVGDZFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O2S/c1-3-22-12-6-4-5-11(9-12)15(21)20-16(23)19-14-8-7-13(17)10(2)18-14/h4-9H,3H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 441.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 1294776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).