2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

C17H22F3N5S — CID 111894023

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1sccc1C
InChIInChI=1S/C17H22F3N5S/c1-12-6-9-26-14(12)11-25-16(21-2)23-8-3-7-22-15-5-4-13(10-24-15)17(18,19)20/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyVYALSSHULXNDLE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.64
Rot. Bonds7

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (PubChem CID 111894023) has the molecular formula C17H22F3N5S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
PubChem CID111894023
Molecular FormulaC17H22F3N5S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1sccc1C
InChIInChI=1S/C17H22F3N5S/c1-12-6-9-26-14(12)11-25-16(21-2)23-8-3-7-22-15-5-4-13(10-24-15)17(18,19)20/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyVYALSSHULXNDLE-UHFFFAOYSA-N
XLogP3.64
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111232796
2-methyl-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616797
1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110953159
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111843811
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111675508
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111409125
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111524218
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
CID 119149550
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111893748
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (CID 111894023) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The InChIKey is VYALSSHULXNDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5S/c1-12-6-9-26-14(12)11-25-16(21-2)23-8-3-7-22-15-5-4-13(10-24-15)17(18,19)20/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine has a molecular weight of 385.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is sourced from PubChem (CID 111894023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).