1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide

C18H31IN4O2S — CID 111141624

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC)c1cccc(C)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-16-9-12-25(23,24)14-16)20-10-11-22(5-2)17-8-6-7-15(3)13-17;/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYFCVWILOVHBZFQ-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.18
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide (PubChem CID 111141624) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
PubChem CID111141624
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC)c1cccc(C)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-16-9-12-25(23,24)14-16)20-10-11-22(5-2)17-8-6-7-15(3)13-17;/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYFCVWILOVHBZFQ-UHFFFAOYSA-N
XLogP2.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.18
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

N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111141926
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140674
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide (CID 111141624) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(CC)c1cccc(C)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
The InChIKey is YFCVWILOVHBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-4-19-18(21-16-9-12-25(23,24)14-16)20-10-11-22(5-2)17-8-6-7-15(3)13-17;/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.18, 7 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-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111141624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).