1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C16H28N4S — CID 111523323

IUPAC1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCCCCC1
InChIInChI=1S/C16H28N4S/c1-13-10-18-15(21-13)12-20-16(17-2)19-11-14-8-6-4-3-5-7-9-14/h10,14H,3-9,11-12H2,1-2H3,(H2,17,19,20)
InChIKeyWSUDDKOUYNJBLR-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.48
Rot. Bonds4

About 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523323) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523323
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC Name1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCCCCC1
InChIInChI=1S/C16H28N4S/c1-13-10-18-15(21-13)12-20-16(17-2)19-11-14-8-6-4-3-5-7-9-14/h10,14H,3-9,11-12H2,1-2H3,(H2,17,19,20)
InChIKeyWSUDDKOUYNJBLR-UHFFFAOYSA-N
XLogP3.48
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.48
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'}

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Related Compounds

1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522955
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111523837
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519096
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522433
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515544
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524811
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525436
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522663
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111535014

Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523323) is 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCc1ncc(C)s1)NCC1CCCCCCC1.
What is the InChIKey of 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is WSUDDKOUYNJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-13-10-18-15(21-13)12-20-16(17-2)19-11-14-8-6-4-3-5-7-9-14/h10,14H,3-9,11-12H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 308.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).