1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C16H26F3IN4S — CID 109484555

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H25F3N4S.HI/c1-4-5-6-7-8-11-23(3)15(20-2)21-10-9-14-22-13(12-24-14)16(17,18)19;/h4,12H,1,5-11H2,2-3H3,(H,20,21);1H
InChIKeyRQGQNECLJZPNDZ-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.58
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 109484555) has the molecular formula C16H26F3IN4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID109484555
Molecular FormulaC16H26F3IN4S
Molecular Weight490.38 g/mol
Exact Mass490.09
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H25F3N4S.HI/c1-4-5-6-7-8-11-23(3)15(20-2)21-10-9-14-22-13(12-24-14)16(17,18)19;/h4,12H,1,5-11H2,2-3H3,(H,20,21);1H
InChIKeyRQGQNECLJZPNDZ-UHFFFAOYSA-N
XLogP4.58
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
2-methyl-1-prop-2-enyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688317
1-hept-6-enyl-1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109483987
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689259
1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109483115
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527
3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497793

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 109484555) is 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is RQGQNECLJZPNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4S.HI/c1-4-5-6-7-8-11-23(3)15(20-2)21-10-9-14-22-13(12-24-14)16(17,18)19;/h4,12H,1,5-11H2,2-3H3,(H,20,21);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 490.38 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109484555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).