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

C16H26F3IN4S — CID 111774225

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H25F3N4S.HI/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19;/h10-12H,3-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyHOEUXTWEDVRWBP-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.46
Rot. Bonds5

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

1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111774225) has the molecular formula C16H26F3IN4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111774225
Molecular FormulaC16H26F3IN4S
Molecular Weight490.38 g/mol
Exact Mass490.09
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H25F3N4S.HI/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19;/h10-12H,3-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyHOEUXTWEDVRWBP-UHFFFAOYSA-N
XLogP4.46
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.46
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

CID 137141148
CID 137141148
CID 137151611
CID 137151611
CID 137151615
CID 137151615
CID 137151619
CID 137151619
CID 137151634
CID 137151634
CID 64366304
CID 64366304
CID 64753674
CID 64753674
CID 64754076
CID 64754076
CID 64756874
CID 64756874
CID 64758618
CID 64758618
CID 75504461
CID 75504461
CID 86777996
CID 86777996

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111774225) is 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is HOEUXTWEDVRWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4S.HI/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19;/h10-12H,3-9H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 490.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111774225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).