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

C12H26N4O2S — CID 111141947

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N4O2S/c1-4-13-12(14-7-8-16(3)5-2)15-11-6-9-19(17,18)10-11/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyZEZHDNMRPOLZGH-UHFFFAOYSA-N
MW290.43 g/mol
LogP-0.32
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine (PubChem CID 111141947) has the molecular formula C12H26N4O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
PubChem CID111141947
Molecular FormulaC12H26N4O2S
Molecular Weight290.43 g/mol
Exact Mass290.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N4O2S/c1-4-13-12(14-7-8-16(3)5-2)15-11-6-9-19(17,18)10-11/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyZEZHDNMRPOLZGH-UHFFFAOYSA-N
XLogP-0.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 5-0.32
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)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140674
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391477
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
CID 111141624
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine (CID 111141947) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CC)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine?
The InChIKey is ZEZHDNMRPOLZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2S/c1-4-13-12(14-7-8-16(3)5-2)15-11-6-9-19(17,18)10-11/h11H,4-10H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine has a molecular weight of 290.43 g/mol, XLogP of -0.32, 6 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-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111141947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).