2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C21H28N4S — CID 109424158

About 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424158) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
• PubChem CID: 109424158
• Molecular Formula: C21H28N4S
• Molecular Weight: 368.55 g/mol
• Exact Mass: 368.20
• IUPAC Name: 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
• SMILES: CCN/C(=N\CC1C2CCc3ccccc3C21)N(C)Cc1csc(C)n1
• InChI: InChI=1S/C21H28N4S/c1-4-22-21(25(3)12-16-13-26-14(2)24-16)23-11-19-18-10-9-15-7-5-6-8-17(15)20(18)19/h5-8,13,18-20H,4,9-12H2,1-3H3,(H,22,23)
• InChIKey: HICZSCRXZFOMSZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?

The IUPAC name of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424158) is 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

What is the SMILES notation for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?

The canonical SMILES for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CC1C2CCc3ccccc3C21)N(C)Cc1csc(C)n1.

What is the InChIKey of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?

The InChIKey is HICZSCRXZFOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c1-4-22-21(25(3)12-16-13-26-14(2)24-16)23-11-19-18-10-9-15-7-5-6-8-17(15)20(18)19/h5-8,13,18-20H,4,9-12H2,1-3H3,(H,22,23).

What are the key properties of 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?

2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).