1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C14H21F3N4S — CID 109469207

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1
InChIInChI=1S/C14H21F3N4S/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17/h8H,3-7,9H2,1-2H3,(H2,18,19,20)
InChIKeyLUEHFZSARXMBFH-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.41
Rot. Bonds5

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 109469207) has the molecular formula C14H21F3N4S and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID109469207
Molecular FormulaC14H21F3N4S
Molecular Weight334.41 g/mol
Exact Mass334.14
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1
InChIInChI=1S/C14H21F3N4S/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17/h8H,3-7,9H2,1-2H3,(H2,18,19,20)
InChIKeyLUEHFZSARXMBFH-UHFFFAOYSA-N
XLogP3.41
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.41
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-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 109469207) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is LUEHFZSARXMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4S/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17/h8H,3-7,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 334.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109469207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).