2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide

C16H22N4OS — CID 89224216

IUPAC2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide
SMILESCOCCNC(=S)N1CCN=C1NC1Cc2ccccc2C1
InChIInChI=1S/C16H22N4OS/c1-21-9-7-18-16(22)20-8-6-17-15(20)19-14-10-12-4-2-3-5-13(12)11-14/h2-5,14H,6-11H2,1H3,(H,17,19)(H,18,22)
InChIKeyAOBIUBORDBLQJU-UHFFFAOYSA-N
MW318.45 g/mol
LogP0.94
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide

2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 89224216) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide
PubChem CID89224216
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide
SMILESCOCCNC(=S)N1CCN=C1NC1Cc2ccccc2C1
InChIInChI=1S/C16H22N4OS/c1-21-9-7-18-16(22)20-8-6-17-15(20)19-14-10-12-4-2-3-5-13(12)11-14/h2-5,14H,6-11H2,1H3,(H,17,19)(H,18,22)
InChIKeyAOBIUBORDBLQJU-UHFFFAOYSA-N
XLogP0.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 50.94
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 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide (CID 89224216) is 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide is COCCNC(=S)N1CCN=C1NC1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is AOBIUBORDBLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-21-9-7-18-16(22)20-8-6-17-15(20)19-14-10-12-4-2-3-5-13(12)11-14/h2-5,14H,6-11H2,1H3,(H,17,19)(H,18,22).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide?
2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 318.45 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 89224216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).