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

C16H21FN4S2 — CID 111567503

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCCc1csc(C)n1
InChIInChI=1S/C16H21FN4S2/c1-12-21-14(11-23-12)7-8-19-16(18-2)20-9-10-22-15-5-3-13(17)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyWKAKEZAXMHONLX-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.09
Rot. Bonds7

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

1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111567503) has the molecular formula C16H21FN4S2 and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111567503
Molecular FormulaC16H21FN4S2
Molecular Weight352.50 g/mol
Exact Mass352.12
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCSc1ccc(F)cc1)NCCc1csc(C)n1
InChIInChI=1S/C16H21FN4S2/c1-12-21-14(11-23-12)7-8-19-16(18-2)20-9-10-22-15-5-3-13(17)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyWKAKEZAXMHONLX-UHFFFAOYSA-N
XLogP3.09
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111678789
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111832821
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932828
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111569241
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339677
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557255
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111934353
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111567411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111567503) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(/NCCSc1ccc(F)cc1)NCCc1csc(C)n1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is WKAKEZAXMHONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S2/c1-12-21-14(11-23-12)7-8-19-16(18-2)20-9-10-22-15-5-3-13(17)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 352.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111567503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).