2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C16H30N4S — CID 111512327

IUPAC2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCc1ncc(C)s1
InChIInChI=1S/C16H30N4S/c1-13(2)9-7-5-6-8-10-18-16(17-4)20-12-15-19-11-14(3)21-15/h11,13H,5-10,12H2,1-4H3,(H2,17,18,20)
InChIKeyZRJYGSHSCPYHSO-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.72
Rot. Bonds9

About 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111512327) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111512327
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCCCC(C)C)NCc1ncc(C)s1
InChIInChI=1S/C16H30N4S/c1-13(2)9-7-5-6-8-10-18-16(17-4)20-12-15-19-11-14(3)21-15/h11,13H,5-10,12H2,1-4H3,(H2,17,18,20)
InChIKeyZRJYGSHSCPYHSO-UHFFFAOYSA-N
XLogP3.72
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524717
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
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-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111512327) is 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCCCCCCC(C)C)NCc1ncc(C)s1.
What is the InChIKey of 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is ZRJYGSHSCPYHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-13(2)9-7-5-6-8-10-18-16(17-4)20-12-15-19-11-14(3)21-15/h11,13H,5-10,12H2,1-4H3,(H2,17,18,20).
What are the key properties of 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 310.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111512327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).