1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide

C13H16N2O2S — CID 114016010

IUPAC1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2CCOCCO)c1
InChIInChI=1S/C13H16N2O2S/c14-13(18)11-1-2-12-10(9-11)3-4-15(12)5-7-17-8-6-16/h1-4,9,16H,5-8H2,(H2,14,18)
InChIKeyGKNMOKCACUMRGV-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.28
Rot. Bonds6

About 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide

1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide (PubChem CID 114016010) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
PubChem CID114016010
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2CCOCCO)c1
InChIInChI=1S/C13H16N2O2S/c14-13(18)11-1-2-12-10(9-11)3-4-15(12)5-7-17-8-6-16/h1-4,9,16H,5-8H2,(H2,14,18)
InChIKeyGKNMOKCACUMRGV-UHFFFAOYSA-N
XLogP1.28
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide (CID 114016010) is 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide is NC(=S)c1ccc2c(ccn2CCOCCO)c1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide?
The InChIKey is GKNMOKCACUMRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-13(18)11-1-2-12-10(9-11)3-4-15(12)5-7-17-8-6-16/h1-4,9,16H,5-8H2,(H2,14,18).
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide?
1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide is sourced from PubChem (CID 114016010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).