1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C18H26N4S — CID 111360189

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1C
InChIInChI=1S/C18H26N4S/c1-13-8-6-7-9-14(13)10-20-17(19-5)21-11-15-12-23-16(22-15)18(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyARPFSZUSGTXSKC-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.61
Rot. Bonds4

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

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111360189) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111360189
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1C
InChIInChI=1S/C18H26N4S/c1-13-8-6-7-9-14(13)10-20-17(19-5)21-11-15-12-23-16(22-15)18(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyARPFSZUSGTXSKC-UHFFFAOYSA-N
XLogP3.61
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.61
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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111175049
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850584
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111359781
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111890219
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]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
CID 111161619
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682454
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170599

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111360189) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1C.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is ARPFSZUSGTXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-13-8-6-7-9-14(13)10-20-17(19-5)21-11-15-12-23-16(22-15)18(2,3)4/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 330.50 g/mol, XLogP of 3.61, 4 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]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111360189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).