1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H21FN6S — CID 111310950

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nncn1C
InChIInChI=1S/C15H21FN6S/c1-17-15(19-10-14-21-20-11-22(14)2)18-8-3-9-23-13-6-4-12(16)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyLQWVMUSITRCVEF-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.80
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111310950) has the molecular formula C15H21FN6S and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111310950
Molecular FormulaC15H21FN6S
Molecular Weight336.44 g/mol
Exact Mass336.15
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nncn1C
InChIInChI=1S/C15H21FN6S/c1-17-15(19-10-14-21-20-11-22(14)2)18-8-3-9-23-13-6-4-12(16)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyLQWVMUSITRCVEF-UHFFFAOYSA-N
XLogP1.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 109402268
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774745
1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795487
2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111204659
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111311559
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111832821

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111310950) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCCCSc1ccc(F)cc1)NCc1nncn1C.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is LQWVMUSITRCVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN6S/c1-17-15(19-10-14-21-20-11-22(14)2)18-8-3-9-23-13-6-4-12(16)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 336.44 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111310950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).