1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine

C17H19N3S — CID 119164356

IUPAC1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCc1cccs1)NC1C2Cc3ccccc3C21
InChIInChI=1S/C17H19N3S/c18-17(19-8-7-12-5-3-9-21-12)20-16-14-10-11-4-1-2-6-13(11)15(14)16/h1-6,9,14-16H,7-8,10H2,(H3,18,19,20)
InChIKeyCKUDWSLSSZBICM-UHFFFAOYSA-N
MW297.43 g/mol
LogP2.53
Rot. Bonds4

About 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine

1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 119164356) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID119164356
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CCc1cccs1)NC1C2Cc3ccccc3C21
InChIInChI=1S/C17H19N3S/c18-17(19-8-7-12-5-3-9-21-12)20-16-14-10-11-4-1-2-6-13(11)15(14)16/h1-6,9,14-16H,7-8,10H2,(H3,18,19,20)
InChIKeyCKUDWSLSSZBICM-UHFFFAOYSA-N
XLogP2.53
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120666001
1-[(1R,2S)-2-cyclopropylcyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120666065
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120606094
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120671462
1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111088791
1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine
CID 99849049
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-3-(furan-2-ylmethyl)-2-methylguanidine
CID 86779371
1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 124777358
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
CID 64982101
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377

Frequently Asked Questions

What is the IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine (CID 119164356) is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCc1cccs1)NC1C2Cc3ccccc3C21.
What is the InChIKey of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is CKUDWSLSSZBICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c18-17(19-8-7-12-5-3-9-21-12)20-16-14-10-11-4-1-2-6-13(11)15(14)16/h1-6,9,14-16H,7-8,10H2,(H3,18,19,20).
What are the key properties of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine?
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 297.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 119164356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).