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

C17H21N3O2S2 — CID 120662448

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C17H21N3O2S2/c1-2-24(21,22)16-9-8-15(23-16)11-19-17(18)20-14-7-6-12-4-3-5-13(12)10-14/h6-10H,2-5,11H2,1H3,(H3,18,19,20)
InChIKeyLMNOFPPMIKKVKB-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.96
Rot. Bonds5

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 120662448) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID120662448
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C17H21N3O2S2/c1-2-24(21,22)16-9-8-15(23-16)11-19-17(18)20-14-7-6-12-4-3-5-13(12)10-14/h6-10H,2-5,11H2,1H3,(H3,18,19,20)
InChIKeyLMNOFPPMIKKVKB-UHFFFAOYSA-N
XLogP2.96
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120662474
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078308
1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 120662455
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
CID 119159331
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072741

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine (CID 120662448) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine is CCS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is LMNOFPPMIKKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-2-24(21,22)16-9-8-15(23-16)11-19-17(18)20-14-7-6-12-4-3-5-13(12)10-14/h6-10H,2-5,11H2,1H3,(H3,18,19,20).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 363.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 120662448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).