1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C19H25FN4S — CID 111837838

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCc1ccc(C)nc1
InChIInChI=1S/C19H25FN4S/c1-15-4-5-16(14-24-15)10-12-23-19(21-2)22-11-3-13-25-18-8-6-17(20)7-9-18/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyDDZWNDFADZOGGK-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.42
Rot. Bonds8

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 111837838) has the molecular formula C19H25FN4S and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID111837838
Molecular FormulaC19H25FN4S
Molecular Weight360.50 g/mol
Exact Mass360.18
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCc1ccc(C)nc1
InChIInChI=1S/C19H25FN4S/c1-15-4-5-16(14-24-15)10-12-23-19(21-2)22-11-3-13-25-18-8-6-17(20)7-9-18/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyDDZWNDFADZOGGK-UHFFFAOYSA-N
XLogP3.42
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111311559
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111839899
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473251
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111840085
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111311102
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111840125

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 111837838) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCCc1ccc(C)nc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is DDZWNDFADZOGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4S/c1-15-4-5-16(14-24-15)10-12-23-19(21-2)22-11-3-13-25-18-8-6-17(20)7-9-18/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 111837838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).