1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

C13H21N3O2S2 — CID 111141349

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H21N3O2S2/c1-3-11-4-5-12(19-11)8-15-13(14-2)16-10-6-7-20(17,18)9-10/h4-5,10H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeyPOJYKEWISCIECA-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.16
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111141349) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111141349
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H21N3O2S2/c1-3-11-4-5-12(19-11)8-15-13(14-2)16-10-6-7-20(17,18)9-10/h4-5,10H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeyPOJYKEWISCIECA-UHFFFAOYSA-N
XLogP1.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.16
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111968391
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327320
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (CID 111141349) is 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is CCc1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is POJYKEWISCIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-11-4-5-12(19-11)8-15-13(14-2)16-10-6-7-20(17,18)9-10/h4-5,10H,3,6-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 315.46 g/mol, XLogP of 1.16, 4 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)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111141349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).