1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C9H19F3IN3S — CID 111778682

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCSC.I
InChIInChI=1S/C9H18F3N3S.HI/c1-3-13-8(15-6-7-16-2)14-5-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyNKATVEAUFADMGZ-UHFFFAOYSA-N
MW385.24 g/mol
LogP2.47
Rot. Bonds6

About 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778682) has the molecular formula C9H19F3IN3S and a molecular weight of 385.24 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778682
Molecular FormulaC9H19F3IN3S
Molecular Weight385.24 g/mol
Exact Mass385.03
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCSC.I
InChIInChI=1S/C9H18F3N3S.HI/c1-3-13-8(15-6-7-16-2)14-5-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyNKATVEAUFADMGZ-UHFFFAOYSA-N
XLogP2.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
CID 110978587
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-amino-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 104885802
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344152
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778682) is 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCSC.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NKATVEAUFADMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3S.HI/c1-3-13-8(15-6-7-16-2)14-5-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 385.24 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).