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

C18H20F3N5S2 — CID 111687614

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N5S2/c1-22-17(24-10-8-15-26-14(11-27-15)18(19,20)21)23-9-4-7-16-25-12-5-2-3-6-13(12)28-16/h2-3,5-6,11H,4,7-10H2,1H3,(H2,22,23,24)
InChIKeyCFSXASVRBHJHCD-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.11
Rot. Bonds7

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

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687614) has the molecular formula C18H20F3N5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687614
Molecular FormulaC18H20F3N5S2
Molecular Weight427.52 g/mol
Exact Mass427.11
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N5S2/c1-22-17(24-10-8-15-26-14(11-27-15)18(19,20)21)23-9-4-7-16-25-12-5-2-3-6-13(12)28-16/h2-3,5-6,11H,4,7-10H2,1H3,(H2,22,23,24)
InChIKeyCFSXASVRBHJHCD-UHFFFAOYSA-N
XLogP4.11
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.11
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'}

Analyze 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687959
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687945
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689331

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687614) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(/NCCCc1nc2ccccc2s1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is CFSXASVRBHJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5S2/c1-22-17(24-10-8-15-26-14(11-27-15)18(19,20)21)23-9-4-7-16-25-12-5-2-3-6-13(12)28-16/h2-3,5-6,11H,4,7-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 427.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).