1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide

C17H28IN5S — CID 111557880

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1cn2ccsc2n1.I
InChIInChI=1S/C17H27N5S.HI/c1-13-4-3-5-14(10-13)6-7-19-16(18-2)20-11-15-12-22-8-9-23-17(22)21-15;/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyYERHMWXHANQPOE-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.90
Rot. Bonds5

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide (PubChem CID 111557880) has the molecular formula C17H28IN5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
PubChem CID111557880
Molecular FormulaC17H28IN5S
Molecular Weight461.42 g/mol
Exact Mass461.11
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1cn2ccsc2n1.I
InChIInChI=1S/C17H27N5S.HI/c1-13-4-3-5-14(10-13)6-7-19-16(18-2)20-11-15-12-22-8-9-23-17(22)21-15;/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyYERHMWXHANQPOE-UHFFFAOYSA-N
XLogP3.90
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.90
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

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962171
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[2-(2-butoxyethoxy)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 111693979
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173442
1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111142197
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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393763
1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111845551
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854846
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949083
1-[2-(furan-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111354404
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

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide (CID 111557880) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCCC(C)C1)NCc1cn2ccsc2n1.I.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
The InChIKey is YERHMWXHANQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.HI/c1-13-4-3-5-14(10-13)6-7-19-16(18-2)20-11-15-12-22-8-9-23-17(22)21-15;/h8-9,12-14H,3-7,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide has a molecular weight of 461.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111557880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).