1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

C15H23FIN3S — CID 110988509

IUPAC1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NC1CC1.I
InChIInChI=1S/C15H22FN3S.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyHXBVYLUEIMZSJW-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.64
Rot. Bonds7

About 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (PubChem CID 110988509) has the molecular formula C15H23FIN3S and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
PubChem CID110988509
Molecular FormulaC15H23FIN3S
Molecular Weight423.34 g/mol
Exact Mass423.06
IUPAC Name1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NC1CC1.I
InChIInChI=1S/C15H22FN3S.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyHXBVYLUEIMZSJW-UHFFFAOYSA-N
XLogP3.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylethyl)guanidine
CID 110989049
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667364
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (CID 110988509) is 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is CCN/C(=N\CCCSc1ccc(F)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The InChIKey is HXBVYLUEIMZSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S.HI/c1-2-17-15(19-13-6-7-13)18-10-3-11-20-14-8-4-12(16)5-9-14;/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 110988509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).