1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C19H29FIN3O3S — CID 111142420

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H28FN3O3S.HI/c1-2-21-18(23-17-7-12-27(24,25)13-17)22-14-19(8-10-26-11-9-19)15-3-5-16(20)6-4-15;/h3-6,17H,2,7-14H2,1H3,(H2,21,22,23);1H
InChIKeyXISBMAUHIKEIMR-UHFFFAOYSA-N
MW525.43 g/mol
LogP2.23
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111142420) has the molecular formula C19H29FIN3O3S and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111142420
Molecular FormulaC19H29FIN3O3S
Molecular Weight525.43 g/mol
Exact Mass525.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H28FN3O3S.HI/c1-2-21-18(23-17-7-12-27(24,25)13-17)22-14-19(8-10-26-11-9-19)15-3-5-16(20)6-4-15;/h3-6,17H,2,7-14H2,1H3,(H2,21,22,23);1H
InChIKeyXISBMAUHIKEIMR-UHFFFAOYSA-N
XLogP2.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111143201
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111142420) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is XISBMAUHIKEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S.HI/c1-2-21-18(23-17-7-12-27(24,25)13-17)22-14-19(8-10-26-11-9-19)15-3-5-16(20)6-4-15;/h3-6,17H,2,7-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 2.23, 5 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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111142420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).