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

C14H25IN4S — CID 111804623

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESCC(C)(C)c1csc(C/N=C(\N)NCC2CCC2)n1.I
InChIInChI=1S/C14H24N4S.HI/c1-14(2,3)11-9-19-12(18-11)8-17-13(15)16-7-10-5-4-6-10;/h9-10H,4-8H2,1-3H3,(H3,15,16,17);1H
InChIKeyBRHPTRHOTKRRLZ-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.26
Rot. Bonds4

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

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111804623) has the molecular formula C14H25IN4S and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111804623
Molecular FormulaC14H25IN4S
Molecular Weight408.35 g/mol
Exact Mass408.08
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESCC(C)(C)c1csc(C/N=C(\N)NCC2CCC2)n1.I
InChIInChI=1S/C14H24N4S.HI/c1-14(2,3)11-9-19-12(18-11)8-17-13(15)16-7-10-5-4-6-10;/h9-10H,4-8H2,1-3H3,(H3,15,16,17);1H
InChIKeyBRHPTRHOTKRRLZ-UHFFFAOYSA-N
XLogP3.26
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.26
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

1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817439
1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 120603174
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclobutylmethyl)guanidine
CID 111815848
1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038303
1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
CID 120602771
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111804619
1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815205
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentyl]methanamine
CID 81010240
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
1-(cyclobutylmethyl)-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]guanidine
CID 110004848
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119878944
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 111823895

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (CID 111804623) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is CC(C)(C)c1csc(C/N=C(\N)NCC2CCC2)n1.I.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is BRHPTRHOTKRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S.HI/c1-14(2,3)11-9-19-12(18-11)8-17-13(15)16-7-10-5-4-6-10;/h9-10H,4-8H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 408.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111804623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).