1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C14H24IN3O2S2 — CID 111703625

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCS(=O)(=O)C1)NCC(C)c1ccsc1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-11(13-3-5-20-9-13)7-16-14(15-2)17-8-12-4-6-21(18,19)10-12;/h3,5,9,11-12H,4,6-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyKFMAXYMDSCCUCZ-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.07
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703625) has the molecular formula C14H24IN3O2S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703625
Molecular FormulaC14H24IN3O2S2
Molecular Weight457.40 g/mol
Exact Mass457.04
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCS(=O)(=O)C1)NCC(C)c1ccsc1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-11(13-3-5-20-9-13)7-16-14(15-2)17-8-12-4-6-21(18,19)10-12;/h3,5,9,11-12H,4,6-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyKFMAXYMDSCCUCZ-UHFFFAOYSA-N
XLogP2.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.07
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)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622018
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703358
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111772425
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703625) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCC1CCS(=O)(=O)C1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is KFMAXYMDSCCUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.HI/c1-11(13-3-5-20-9-13)7-16-14(15-2)17-8-12-4-6-21(18,19)10-12;/h3,5,9,11-12H,4,6-8,10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.07, 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)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).