1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

C12H18F3IN4OS — CID 75532821

IUPAC1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESCc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1.I
InChIInChI=1S/C12H17F3N4OS.HI/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15;/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19);1H
InChIKeyLWPLTOWYOZBYJO-UHFFFAOYSA-N
MW450.27 g/mol
LogP2.19
Rot. Bonds5

About 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 75532821) has the molecular formula C12H18F3IN4OS and a molecular weight of 450.27 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID75532821
Molecular FormulaC12H18F3IN4OS
Molecular Weight450.27 g/mol
Exact Mass450.02
IUPAC Name1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESCc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1.I
InChIInChI=1S/C12H17F3N4OS.HI/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15;/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19);1H
InChIKeyLWPLTOWYOZBYJO-UHFFFAOYSA-N
XLogP2.19
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 75532821) is 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is Cc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1.I.
What is the InChIKey of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is LWPLTOWYOZBYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS.HI/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15;/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19);1H.
What are the key properties of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 450.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 75532821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).