1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

C15H23FIN3OS — CID 119161294

IUPAC1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C15H22FN3OS.HI/c1-17-14(18-10-15(20)6-7-21-11-15)19(2)9-12-4-3-5-13(16)8-12;/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,17,18);1H
InChIKeyNTJJRWRJOQVPMH-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 119161294) has the molecular formula C15H23FIN3OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID119161294
Molecular FormulaC15H23FIN3OS
Molecular Weight439.34 g/mol
Exact Mass439.06
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C15H22FN3OS.HI/c1-17-14(18-10-15(20)6-7-21-11-15)19(2)9-12-4-3-5-13(16)8-12;/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,17,18);1H
InChIKeyNTJJRWRJOQVPMH-UHFFFAOYSA-N
XLogP2.32
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111285140
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 119161294) is 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1(O)CCSC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NTJJRWRJOQVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS.HI/c1-17-14(18-10-15(20)6-7-21-11-15)19(2)9-12-4-3-5-13(16)8-12;/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119161294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).