3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

C15H15N3O2S — CID 835033

IUPAC3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIInChI=1S/C15H15N3O2S/c1-2-20-13-7-3-5-11(9-13)14(19)18-15(21)17-12-6-4-8-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21)
InChIKeyYYINQBNHSBGTBR-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.61
Rot. Bonds4

About 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 835033) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID835033
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIInChI=1S/C15H15N3O2S/c1-2-20-13-7-3-5-11(9-13)14(19)18-15(21)17-12-6-4-8-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21)
InChIKeyYYINQBNHSBGTBR-UHFFFAOYSA-N
XLogP2.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
4-ethyl-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 2993529
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 835033) is 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is CCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1.
What is the InChIKey of 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is YYINQBNHSBGTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-20-13-7-3-5-11(9-13)14(19)18-15(21)17-12-6-4-8-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21).
What are the key properties of 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 301.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).