1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C16H23IN6O2S — CID 111140498

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H22N6O2S.HI/c1-2-18-16(21-14-7-8-25(23,24)10-14)19-9-13-3-5-15(6-4-13)22-12-17-11-20-22;/h3-6,11-12,14H,2,7-10H2,1H3,(H2,18,19,21);1H
InChIKeyRUBIPKFLEAYQMQ-UHFFFAOYSA-N
MW490.37 g/mol
LogP1.13
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111140498) has the molecular formula C16H23IN6O2S and a molecular weight of 490.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111140498
Molecular FormulaC16H23IN6O2S
Molecular Weight490.37 g/mol
Exact Mass490.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H22N6O2S.HI/c1-2-18-16(21-14-7-8-25(23,24)10-14)19-9-13-3-5-15(6-4-13)22-12-17-11-20-22;/h3-6,11-12,14H,2,7-10H2,1H3,(H2,18,19,21);1H
InChIKeyRUBIPKFLEAYQMQ-UHFFFAOYSA-N
XLogP1.13
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopentyl-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110990290
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111141010
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256398
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792319
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111792320
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111140498) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RUBIPKFLEAYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S.HI/c1-2-18-16(21-14-7-8-25(23,24)10-14)19-9-13-3-5-15(6-4-13)22-12-17-11-20-22;/h3-6,11-12,14H,2,7-10H2,1H3,(H2,18,19,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 490.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111140498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).