1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C18H25FN4S — CID 111837299

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1ccccc1F
InChIInChI=1S/C18H25FN4S/c1-18(2,3)15-12-24-16(23-15)9-10-21-17(20-4)22-11-13-7-5-6-8-14(13)19/h5-8,12H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyQCGZEUHYBURUAZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111837299) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111837299
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1ccccc1F
InChIInChI=1S/C18H25FN4S/c1-18(2,3)15-12-24-16(23-15)9-10-21-17(20-4)22-11-13-7-5-6-8-14(13)19/h5-8,12H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyQCGZEUHYBURUAZ-UHFFFAOYSA-N
XLogP3.49
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.49
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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Related Compounds

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111835513
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689540
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689810
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545883
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687692
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111837299) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1ccccc1F.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is QCGZEUHYBURUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-18(2,3)15-12-24-16(23-15)9-10-21-17(20-4)22-11-13-7-5-6-8-14(13)19/h5-8,12H,9-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 348.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).