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

C12H18ClF3IN3S — CID 111984696

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C12H17ClF3N3S.HI/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9;/h4-5H,3,6-8H2,1-2H3,(H,17,18);1H
InChIKeyHZHGSMJZJOZNCC-UHFFFAOYSA-N
MW455.72 g/mol
LogP4.37
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111984696) has the molecular formula C12H18ClF3IN3S and a molecular weight of 455.72 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111984696
Molecular FormulaC12H18ClF3IN3S
Molecular Weight455.72 g/mol
Exact Mass454.99
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C12H17ClF3N3S.HI/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9;/h4-5H,3,6-8H2,1-2H3,(H,17,18);1H
InChIKeyHZHGSMJZJOZNCC-UHFFFAOYSA-N
XLogP4.37
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.72
LogP ≤ 54.37
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]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111984696) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HZHGSMJZJOZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3S.HI/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9;/h4-5H,3,6-8H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 455.72 g/mol, XLogP of 4.37, 5 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]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111984696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).