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

C9H14F3IN4S — CID 111815205

IUPAC1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C9H13F3N4S.HI/c1-5(2)15-8(13)14-3-7-16-6(4-17-7)9(10,11)12;/h4-5H,3H2,1-2H3,(H3,13,14,15);1H
InChIKeyALRBGWOLZCOYNH-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.59
Rot. Bonds3

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

1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111815205) has the molecular formula C9H14F3IN4S and a molecular weight of 394.20 g/mol. Its IUPAC name is 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111815205
Molecular FormulaC9H14F3IN4S
Molecular Weight394.20 g/mol
Exact Mass393.99
IUPAC Name1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C9H13F3N4S.HI/c1-5(2)15-8(13)14-3-7-16-6(4-17-7)9(10,11)12;/h4-5H,3H2,1-2H3,(H3,13,14,15);1H
InChIKeyALRBGWOLZCOYNH-UHFFFAOYSA-N
XLogP2.59
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.59
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

2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine
CID 62364874
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111815272
1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815265
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
1-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 62363334
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794401
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111804623
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815201
2-propyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820928
ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111617262

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111815205) is 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CC(C)N/C(N)=N/Cc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is ALRBGWOLZCOYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S.HI/c1-5(2)15-8(13)14-3-7-16-6(4-17-7)9(10,11)12;/h4-5H,3H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 394.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).