1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C14H19F3N6S — CID 111687990

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCCn1ccnc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H19F3N6S/c1-18-13(20-4-2-7-23-8-6-19-10-23)21-5-3-12-22-11(9-24-12)14(15,16)17/h6,8-10H,2-5,7H2,1H3,(H2,18,20,21)
InChIKeyYHOKNFDGBGCTPI-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.16
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687990) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687990
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCCn1ccnc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H19F3N6S/c1-18-13(20-4-2-7-23-8-6-19-10-23)21-5-3-12-22-11(9-24-12)14(15,16)17/h6,8-10H,2-5,7H2,1H3,(H2,18,20,21)
InChIKeyYHOKNFDGBGCTPI-UHFFFAOYSA-N
XLogP2.16
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.16
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

2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687959
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688255
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687683
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689635
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689331
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687600
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689548

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687990) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(\NCCCn1ccnc1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is YHOKNFDGBGCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-18-13(20-4-2-7-23-8-6-19-10-23)21-5-3-12-22-11(9-24-12)14(15,16)17/h6,8-10H,2-5,7H2,1H3,(H2,18,20,21).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 360.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).