1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C11H21IN4S — CID 111078272

IUPAC1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\N)NCCC(C)C)s1.I
InChIInChI=1S/C11H20N4S.HI/c1-8(2)4-5-13-11(12)15-7-10-6-14-9(3)16-10;/h6,8H,4-5,7H2,1-3H3,(H3,12,13,15);1H
InChIKeyRLBJFSYJRYDWRX-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.52
Rot. Bonds5

About 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111078272) has the molecular formula C11H21IN4S and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111078272
Molecular FormulaC11H21IN4S
Molecular Weight368.29 g/mol
Exact Mass368.05
IUPAC Name1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\N)NCCC(C)C)s1.I
InChIInChI=1S/C11H20N4S.HI/c1-8(2)4-5-13-11(12)15-7-10-6-14-9(3)16-10;/h6,8H,4-5,7H2,1-3H3,(H3,12,13,15);1H
InChIKeyRLBJFSYJRYDWRX-UHFFFAOYSA-N
XLogP2.52
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.52
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

2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912278
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814007
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]propanimidamide
CID 63176642
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111048911
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111078272) is 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is Cc1ncc(C/N=C(\N)NCCC(C)C)s1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is RLBJFSYJRYDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S.HI/c1-8(2)4-5-13-11(12)15-7-10-6-14-9(3)16-10;/h6,8H,4-5,7H2,1-3H3,(H3,12,13,15);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 368.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).