1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C15H30IN3O2S — CID 111946966

IUPAC1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H29N3O2S.HI/c1-16-15(17-9-4-7-13-5-2-3-6-13)18-11-14-8-10-21(19,20)12-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H
InChIKeyHUKJJUMSVLGHLA-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.17
Rot. Bonds6

About 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111946966) has the molecular formula C15H30IN3O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111946966
Molecular FormulaC15H30IN3O2S
Molecular Weight443.40 g/mol
Exact Mass443.11
IUPAC Name1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H29N3O2S.HI/c1-16-15(17-9-4-7-13-5-2-3-6-13)18-11-14-8-10-21(19,20)12-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H
InChIKeyHUKJJUMSVLGHLA-UHFFFAOYSA-N
XLogP2.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111608589
1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111573620
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
1-(3-cyclohexylpropyl)-2,3-dimethylguanidine;hydroiodide
CID 110919956
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321360
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390198
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918
1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111946966) is 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HUKJJUMSVLGHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S.HI/c1-16-15(17-9-4-7-13-5-2-3-6-13)18-11-14-8-10-21(19,20)12-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 443.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).