1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C18H26FIN4S — CID 111625253

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H25FN4S.HI/c1-13-23-16(11-24-13)8-9-21-17(20-4)22-12-18(2,3)14-6-5-7-15(19)10-14;/h5-7,10-11H,8-9,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyCIPBZXLVUMCZKU-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.89
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111625253) has the molecular formula C18H26FIN4S and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111625253
Molecular FormulaC18H26FIN4S
Molecular Weight476.40 g/mol
Exact Mass476.09
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H25FN4S.HI/c1-13-23-16(11-24-13)8-9-21-17(20-4)22-12-18(2,3)14-6-5-7-15(19)10-14;/h5-7,10-11H,8-9,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyCIPBZXLVUMCZKU-UHFFFAOYSA-N
XLogP3.89
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932258
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111569241
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111625225
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111934836
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111624744
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625611
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109393347
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111932151
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111625253) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CIPBZXLVUMCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S.HI/c1-13-23-16(11-24-13)8-9-21-17(20-4)22-12-18(2,3)14-6-5-7-15(19)10-14;/h5-7,10-11H,8-9,12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111625253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).