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

C11H21N3O2S — CID 55063969

IUPAC1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1
InChIInChI=1S/C11H21N3O2S/c12-11(14-10-3-1-2-4-10)13-7-9-5-6-17(15,16)8-9/h9-10H,1-8H2,(H3,12,13,14)
InChIKeyHGYPPDRNWXZQKD-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.27
Rot. Bonds3

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

1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 55063969) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID55063969
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1
InChIInChI=1S/C11H21N3O2S/c12-11(14-10-3-1-2-4-10)13-7-9-5-6-17(15,16)8-9/h9-10H,1-8H2,(H3,12,13,14)
InChIKeyHGYPPDRNWXZQKD-UHFFFAOYSA-N
XLogP0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.27
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-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 64866444
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
N-cyclopentyl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 3538538
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
1-cyclohexyl-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 62363418
N-cycloheptyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222590
1-cyclohexyl-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110932852
1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119139295
1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
CID 62364730
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 55063969) is 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is N/C(=N\CC1CCS(=O)(=O)C1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is HGYPPDRNWXZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c12-11(14-10-3-1-2-4-10)13-7-9-5-6-17(15,16)8-9/h9-10H,1-8H2,(H3,12,13,14).
What are the key properties of 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 259.37 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 55063969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).