1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine

C11H23N3O2S — CID 111141563

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23N3O2S/c1-3-4-5-7-13-11(12-2)14-10-6-8-17(15,16)9-10/h10H,3-9H2,1-2H3,(H2,12,13,14)
InChIKeyBXYMPYPEXBNVLS-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.53
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine (PubChem CID 111141563) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
PubChem CID111141563
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23N3O2S/c1-3-4-5-7-13-11(12-2)14-10-6-8-17(15,16)9-10/h10H,3-9H2,1-2H3,(H2,12,13,14)
InChIKeyBXYMPYPEXBNVLS-UHFFFAOYSA-N
XLogP0.53
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.53
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'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine (CID 111141563) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine?
The InChIKey is BXYMPYPEXBNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-3-4-5-7-13-11(12-2)14-10-6-8-17(15,16)9-10/h10H,3-9H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine has a molecular weight of 261.39 g/mol, XLogP of 0.53, 5 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)-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111141563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).