1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C15H27IN4S — CID 111774239

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCC(C)CC1.I
InChIInChI=1S/C15H26N4S.HI/c1-10-5-7-13(8-6-10)19-15(16-4)17-9-14-18-11(2)12(3)20-14;/h10,13H,5-9H2,1-4H3,(H2,16,17,19);1H
InChIKeyTYOBFXAOKAIOOS-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.62
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111774239) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111774239
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCC(C)CC1.I
InChIInChI=1S/C15H26N4S.HI/c1-10-5-7-13(8-6-10)19-15(16-4)17-9-14-18-11(2)12(3)20-14;/h10,13H,5-9H2,1-4H3,(H2,16,17,19);1H
InChIKeyTYOBFXAOKAIOOS-UHFFFAOYSA-N
XLogP3.62
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 119163184
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774241
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160705
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639
2-methyl-1-(4-methylcyclohexyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111256863
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111775898
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111775689

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111774239) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)s1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is TYOBFXAOKAIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-10-5-7-13(8-6-10)19-15(16-4)17-9-14-18-11(2)12(3)20-14;/h10,13H,5-9H2,1-4H3,(H2,16,17,19);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111774239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).