1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H16ClF3IN3S — CID 111984694

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C11H15ClF3N3S.HI/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8;/h3-4H,5-7H2,1-2H3,(H,16,17);1H
InChIKeyNLIWKIPSIGVXSQ-UHFFFAOYSA-N
MW441.69 g/mol
LogP3.98
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111984694) has the molecular formula C11H16ClF3IN3S and a molecular weight of 441.69 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111984694
Molecular FormulaC11H16ClF3IN3S
Molecular Weight441.69 g/mol
Exact Mass440.98
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C11H15ClF3N3S.HI/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8;/h3-4H,5-7H2,1-2H3,(H,16,17);1H
InChIKeyNLIWKIPSIGVXSQ-UHFFFAOYSA-N
XLogP3.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111984694) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NLIWKIPSIGVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3S.HI/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8;/h3-4H,5-7H2,1-2H3,(H,16,17);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 441.69 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111984694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).