1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C20H20N4S — CID 111046213

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESN/C(=N\Cc1nc(-c2ccccc2)cs1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H20N4S/c21-20(23-17-10-9-14-7-4-8-16(14)11-17)22-12-19-24-18(13-25-19)15-5-2-1-3-6-15/h1-3,5-6,9-11,13H,4,7-8,12H2,(H3,21,22,23)
InChIKeyTZDZPRCDWMTVGQ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.23
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111046213) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111046213
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESN/C(=N\Cc1nc(-c2ccccc2)cs1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H20N4S/c21-20(23-17-10-9-14-7-4-8-16(14)11-17)22-12-19-24-18(13-25-19)15-5-2-1-3-6-15/h1-3,5-6,9-11,13H,4,7-8,12H2,(H3,21,22,23)
InChIKeyTZDZPRCDWMTVGQ-UHFFFAOYSA-N
XLogP4.23
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111046213) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is N/C(=N\Cc1nc(-c2ccccc2)cs1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is TZDZPRCDWMTVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c21-20(23-17-10-9-14-7-4-8-16(14)11-17)22-12-19-24-18(13-25-19)15-5-2-1-3-6-15/h1-3,5-6,9-11,13H,4,7-8,12H2,(H3,21,22,23).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 348.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111046213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).