1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

C18H25FN4S — CID 111395223

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCc1csc(C(C)C)n1
InChIInChI=1S/C18H25FN4S/c1-13(2)17-23-16(12-24-17)8-10-22-18(20-3)21-9-7-14-5-4-6-15(19)11-14/h4-6,11-13H,7-10H2,1-3H3,(H2,20,21,22)
InChIKeyCWXVAPDGGMQFCA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.36
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111395223) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111395223
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCc1csc(C(C)C)n1
InChIInChI=1S/C18H25FN4S/c1-13(2)17-23-16(12-24-17)8-10-22-18(20-3)21-9-7-14-5-4-6-15(19)11-14/h4-6,11-13H,7-10H2,1-3H3,(H2,20,21,22)
InChIKeyCWXVAPDGGMQFCA-UHFFFAOYSA-N
XLogP3.36
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.36
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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111213113
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111361618
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111354218
1-(2-ethoxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111897013
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111836200
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111679819
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111394961
2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376536
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111971298
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111395223) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1cccc(F)c1)NCCc1csc(C(C)C)n1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is CWXVAPDGGMQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-13(2)17-23-16(12-24-17)8-10-22-18(20-3)21-9-7-14-5-4-6-15(19)11-14/h4-6,11-13H,7-10H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111395223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).