N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide

C13H16N2OS — CID 23828847

IUPACN-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CC=CC1
InChIInChI=1S/C13H16N2OS/c1-2-16-12-8-4-3-7-11(12)14-13(17)15-9-5-6-10-15/h3-8H,2,9-10H2,1H3,(H,14,17)
InChIKeyBRNHFFVUQLUELD-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.65
Rot. Bonds3

About N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide

N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide (PubChem CID 23828847) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
PubChem CID23828847
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CC=CC1
InChIInChI=1S/C13H16N2OS/c1-2-16-12-8-4-3-7-11(12)14-13(17)15-9-5-6-10-15/h3-8H,2,9-10H2,1H3,(H,14,17)
InChIKeyBRNHFFVUQLUELD-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 3863223
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2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
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4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
CID 174193763
CID 174193763
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
N-(2-ethoxyphenyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide (CID 23828847) is N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide is CCOc1ccccc1NC(=S)N1CC=CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide?
The InChIKey is BRNHFFVUQLUELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-16-12-8-4-3-7-11(12)14-13(17)15-9-5-6-10-15/h3-8H,2,9-10H2,1H3,(H,14,17).
What are the key properties of N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide?
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide is sourced from PubChem (CID 23828847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).