1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

C14H21IN8S — CID 111701014

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cn2ccsc2n1.I
InChIInChI=1S/C14H20N8S.HI/c1-3-12-20-18-10-22(12)5-4-16-13(15-2)17-8-11-9-21-6-7-23-14(21)19-11;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,15,16,17);1H
InChIKeyUSXXTGWXFHNTMH-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.53
Rot. Bonds6

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111701014) has the molecular formula C14H21IN8S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111701014
Molecular FormulaC14H21IN8S
Molecular Weight460.35 g/mol
Exact Mass460.07
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cn2ccsc2n1.I
InChIInChI=1S/C14H20N8S.HI/c1-3-12-20-18-10-22(12)5-4-16-13(15-2)17-8-11-9-21-6-7-23-14(21)19-11;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,15,16,17);1H
InChIKeyUSXXTGWXFHNTMH-UHFFFAOYSA-N
XLogP1.53
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
CID 111699350
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111699303
1-[2-(2-butoxyethoxy)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111693979
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111700594
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111531472
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516314
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111699397
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111700595
3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111699183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (CID 111701014) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1cn2ccsc2n1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is USXXTGWXFHNTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8S.HI/c1-3-12-20-18-10-22(12)5-4-16-13(15-2)17-8-11-9-21-6-7-23-14(21)19-11;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 460.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111701014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).