1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine

C16H30N4S — CID 111161619

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C16H30N4S/c1-6-7-8-9-10-18-15(17-5)19-11-13-12-21-14(20-13)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyHJLZAFYKZPYAQX-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.69
Rot. Bonds7

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine (PubChem CID 111161619) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
PubChem CID111161619
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C16H30N4S/c1-6-7-8-9-10-18-15(17-5)19-11-13-12-21-14(20-13)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyHJLZAFYKZPYAQX-UHFFFAOYSA-N
XLogP3.69
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.69
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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957992
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170599
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111533660
1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964240
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360189
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111175049
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 111380405
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850584
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
1-hexyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111162173

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine (CID 111161619) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine is CCCCCCN/C(=N\C)NCc1csc(C(C)(C)C)n1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine?
The InChIKey is HJLZAFYKZPYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-6-7-8-9-10-18-15(17-5)19-11-13-12-21-14(20-13)16(2,3)4/h12H,6-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine has a molecular weight of 310.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine is sourced from PubChem (CID 111161619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).