1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

C16H24FN3O2S2 — CID 111141383

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\CCSCc1ccccc1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FN3O2S2/c1-2-18-16(20-14-7-10-24(21,22)12-14)19-8-9-23-11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-12H2,1H3,(H2,18,19,20)
InChIKeyLCSVXOSGMNJQSO-UHFFFAOYSA-N
MW373.52 g/mol
LogP1.80
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (PubChem CID 111141383) has the molecular formula C16H24FN3O2S2 and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
PubChem CID111141383
Molecular FormulaC16H24FN3O2S2
Molecular Weight373.52 g/mol
Exact Mass373.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\CCSCc1ccccc1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FN3O2S2/c1-2-18-16(20-14-7-10-24(21,22)12-14)19-8-9-23-11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-12H2,1H3,(H2,18,19,20)
InChIKeyLCSVXOSGMNJQSO-UHFFFAOYSA-N
XLogP1.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
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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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111361841
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine (CID 111141383) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine is CCN/C(=N\CCSCc1ccccc1F)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is LCSVXOSGMNJQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2S2/c1-2-18-16(20-14-7-10-24(21,22)12-14)19-8-9-23-11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 373.52 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 111141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).