1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine

C20H31N3O2S — CID 111852916

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O2S/c1-2-21-19(22-14-17-10-13-26(24,25)15-17)23-16-20(11-6-7-12-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyQEALXZCNJFOSAA-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.49
Rot. Bonds6

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111852916) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111852916
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O2S/c1-2-21-19(22-14-17-10-13-26(24,25)15-17)23-16-20(11-6-7-12-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyQEALXZCNJFOSAA-UHFFFAOYSA-N
XLogP2.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.49
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'}

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
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-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855145
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856812
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine (CID 111852916) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is QEALXZCNJFOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-2-21-19(22-14-17-10-13-26(24,25)15-17)23-16-20(11-6-7-12-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 377.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111852916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).