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

C16H28IN5S — CID 111173442

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cn2ccsc2n1)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H27N5S.HI/c1-12(2)6-5-7-13(3)19-15(17-4)18-10-14-11-21-8-9-22-16(21)20-14;/h8-9,11-13H,5-7,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyHXRHQUGRLHAKOV-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.89
Rot. Bonds7

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

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111173442) has the molecular formula C16H28IN5S and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111173442
Molecular FormulaC16H28IN5S
Molecular Weight449.41 g/mol
Exact Mass449.11
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cn2ccsc2n1)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H27N5S.HI/c1-12(2)6-5-7-13(3)19-15(17-4)18-10-14-11-21-8-9-22-16(21)20-14;/h8-9,11-13H,5-7,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyHXRHQUGRLHAKOV-UHFFFAOYSA-N
XLogP3.89
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.89
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-(1-phenylethyl)guanidine;hydroiodide
CID 110949083
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584151
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111716934
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962171
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-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557880
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551801
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylpropan-1-amine
CID 115331414
5-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)-2-methylpentan-1-ol
CID 106160046
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111772785
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683428

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111173442) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cn2ccsc2n1)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is HXRHQUGRLHAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5S.HI/c1-12(2)6-5-7-13(3)19-15(17-4)18-10-14-11-21-8-9-22-16(21)20-14;/h8-9,11-13H,5-7,10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 449.41 g/mol, XLogP of 3.89, 7 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-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).