1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H23FN4S — CID 111893577

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1sccc1C
InChIInChI=1S/C17H23FN4S/c1-12-7-8-23-16(12)11-21-17(19-2)20-10-13-5-6-15(22(3)4)14(18)9-13/h5-9H,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyNOZITNUPMNWJIN-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.13
Rot. Bonds5

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893577) has the molecular formula C17H23FN4S and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893577
Molecular FormulaC17H23FN4S
Molecular Weight334.46 g/mol
Exact Mass334.16
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1sccc1C
InChIInChI=1S/C17H23FN4S/c1-12-7-8-23-16(12)11-21-17(19-2)20-10-13-5-6-15(22(3)4)14(18)9-13/h5-9H,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyNOZITNUPMNWJIN-UHFFFAOYSA-N
XLogP3.13
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.13
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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940767
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893355
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138301
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963014

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893577) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1sccc1C.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is NOZITNUPMNWJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S/c1-12-7-8-23-16(12)11-21-17(19-2)20-10-13-5-6-15(22(3)4)14(18)9-13/h5-9H,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 334.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).