2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

C18H23N3O2S2 — CID 120662474

IUPAC2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)s1
InChIInChI=1S/C18H23N3O2S2/c1-2-25(22,23)17-11-10-14(24-17)12-20-18(19)21-16-9-5-7-13-6-3-4-8-15(13)16/h5,7,9-11H,2-4,6,8,12H2,1H3,(H3,19,20,21)
InChIKeyJJMUGTWPQQZLHO-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.35
Rot. Bonds5

About 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (PubChem CID 120662474) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.

Molecular Properties

Compound Name2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
PubChem CID120662474
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)s1
InChIInChI=1S/C18H23N3O2S2/c1-2-25(22,23)17-11-10-14(24-17)12-20-18(19)21-16-9-5-7-13-6-3-4-8-15(13)16/h5,7,9-11H,2-4,6,8,12H2,1H3,(H3,19,20,21)
InChIKeyJJMUGTWPQQZLHO-UHFFFAOYSA-N
XLogP3.35
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.35
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

1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
CID 120662448
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 119142337
1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 120662455
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 120662779
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763
2-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119142365

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The IUPAC name of 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (CID 120662474) is 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.
What is the SMILES notation for 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The canonical SMILES for 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is CCS(=O)(=O)c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)s1.
What is the InChIKey of 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The InChIKey is JJMUGTWPQQZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-2-25(22,23)17-11-10-14(24-17)12-20-18(19)21-16-9-5-7-13-6-3-4-8-15(13)16/h5,7,9-11H,2-4,6,8,12H2,1H3,(H3,19,20,21).
What are the key properties of 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine has a molecular weight of 377.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is sourced from PubChem (CID 120662474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).