3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C13H23FN4OS — CID 109454488

IUPAC3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCF)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C13H23FN4OS/c1-10(19-4)12-17-11(9-20-12)8-18(3)13(15-2)16-7-5-6-14/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyBRECYCXIXQGAMA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.22
Rot. Bonds7

About 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109454488) has the molecular formula C13H23FN4OS and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109454488
Molecular FormulaC13H23FN4OS
Molecular Weight302.42 g/mol
Exact Mass302.16
IUPAC Name3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCF)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C13H23FN4OS/c1-10(19-4)12-17-11(9-20-12)8-18(3)13(15-2)16-7-5-6-14/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyBRECYCXIXQGAMA-UHFFFAOYSA-N
XLogP2.22
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109454488) is 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(\NCCCF)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is BRECYCXIXQGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN4OS/c1-10(19-4)12-17-11(9-20-12)8-18(3)13(15-2)16-7-5-6-14/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 302.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109454488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).