2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C16H24FN3S — CID 111310992

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\CC1CC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C16H24FN3S/c1-2-18-16(20-12-13-4-5-13)19-10-3-11-21-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H2,18,19,20)
InChIKeyLWAFNSHAQOFTHL-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.27
Rot. Bonds8

About 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111310992) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111310992
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\CC1CC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C16H24FN3S/c1-2-18-16(20-12-13-4-5-13)19-10-3-11-21-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H2,18,19,20)
InChIKeyLWAFNSHAQOFTHL-UHFFFAOYSA-N
XLogP3.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.27
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'}

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Related Compounds

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310954
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111567539
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667364
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111310992) is 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCN/C(=N\CC1CC1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is LWAFNSHAQOFTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-2-18-16(20-12-13-4-5-13)19-10-3-11-21-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H2,18,19,20).
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 309.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111310992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).