2-(4-carbamothioylindol-1-yl)-N-ethylacetamide

C13H15N3OS — CID 107919366

IUPAC2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1ccc2c(C(N)=S)cccc21
InChIInChI=1S/C13H15N3OS/c1-2-15-12(17)8-16-7-6-9-10(13(14)18)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H2,14,18)(H,15,17)
InChIKeyQIXFZFAXQHPAPE-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.41
Rot. Bonds4

About 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide

2-(4-carbamothioylindol-1-yl)-N-ethylacetamide (PubChem CID 107919366) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
PubChem CID107919366
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1ccc2c(C(N)=S)cccc21
InChIInChI=1S/C13H15N3OS/c1-2-15-12(17)8-16-7-6-9-10(13(14)18)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H2,14,18)(H,15,17)
InChIKeyQIXFZFAXQHPAPE-UHFFFAOYSA-N
XLogP1.41
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyindol-1-yl)-N-ethylacetamide
CID 83173518
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
CID 114653909
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729
2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
CID 173101260
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
CID 107919375
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835
N-(3-methylbutyl)-2-(4-methylindol-1-yl)acetamide
CID 116620292
2-(6-bromo-4-oxoquinolin-1-yl)-N-ethylacetamide
CID 100736017
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
CID 107919424

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide?
The IUPAC name of 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide (CID 107919366) is 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide is CCNC(=O)Cn1ccc2c(C(N)=S)cccc21.
What is the InChIKey of 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide?
The InChIKey is QIXFZFAXQHPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-15-12(17)8-16-7-6-9-10(13(14)18)4-3-5-11(9)16/h3-7H,2,8H2,1H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide?
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide has a molecular weight of 261.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylindol-1-yl)-N-ethylacetamide is sourced from PubChem (CID 107919366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).