1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea

C13H18N2OS — CID 87716126

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CCc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-16-9-8-14-13(17)15-12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H2,14,15,17)
InChIKeyJQUMZZLHUNLNTF-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.78
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea

1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea (PubChem CID 87716126) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea
PubChem CID87716126
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CCc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-16-9-8-14-13(17)15-12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H2,14,15,17)
InChIKeyJQUMZZLHUNLNTF-UHFFFAOYSA-N
XLogP1.78
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea (CID 87716126) is 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NC1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea?
The InChIKey is JQUMZZLHUNLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-16-9-8-14-13(17)15-12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea?
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea has a molecular weight of 250.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 87716126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).