1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C13H20F3IN4OS — CID 119154920

IUPAC1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)NCC1CCCC1O.I
InChIInChI=1S/C13H19F3N4OS.HI/c1-17-12(18-5-8-3-2-4-9(8)21)19-6-11-20-10(7-22-11)13(14,15)16;/h7-9,21H,2-6H2,1H3,(H2,17,18,19);1H
InChIKeyDZMWXAOBSABNQB-UHFFFAOYSA-N
MW464.30 g/mol
LogP2.61
Rot. Bonds4

About 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 119154920) has the molecular formula C13H20F3IN4OS and a molecular weight of 464.30 g/mol. Its IUPAC name is 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID119154920
Molecular FormulaC13H20F3IN4OS
Molecular Weight464.30 g/mol
Exact Mass464.04
IUPAC Name1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)NCC1CCCC1O.I
InChIInChI=1S/C13H19F3N4OS.HI/c1-17-12(18-5-8-3-2-4-9(8)21)19-6-11-20-10(7-22-11)13(14,15)16;/h7-9,21H,2-6H2,1H3,(H2,17,18,19);1H
InChIKeyDZMWXAOBSABNQB-UHFFFAOYSA-N
XLogP2.61
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616992
tert-butyl 4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617919
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616379
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119160469
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616956
2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616530
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 119154920) is 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(C(F)(F)F)cs1)NCC1CCCC1O.I.
What is the InChIKey of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is DZMWXAOBSABNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS.HI/c1-17-12(18-5-8-3-2-4-9(8)21)19-6-11-20-10(7-22-11)13(14,15)16;/h7-9,21H,2-6H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119154920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).