1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C11H21IN4S — CID 111817445

IUPAC1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1nc(C)c(C)s1.I
InChIInChI=1S/C11H20N4S.HI/c1-4-5-6-13-11(12)14-7-10-15-8(2)9(3)16-10;/h4-7H2,1-3H3,(H3,12,13,14);1H
InChIKeyWUMHWNAJNMUULQ-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.58
Rot. Bonds5

About 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111817445) has the molecular formula C11H21IN4S and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111817445
Molecular FormulaC11H21IN4S
Molecular Weight368.29 g/mol
Exact Mass368.05
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1nc(C)c(C)s1.I
InChIInChI=1S/C11H20N4S.HI/c1-4-5-6-13-11(12)14-7-10-15-8(2)9(3)16-10;/h4-7H2,1-3H3,(H3,12,13,14);1H
InChIKeyWUMHWNAJNMUULQ-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363
1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817439
2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111066948
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111770940
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
CID 111822130
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774241
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111774559

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111817445) is 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1nc(C)c(C)s1.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WUMHWNAJNMUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S.HI/c1-4-5-6-13-11(12)14-7-10-15-8(2)9(3)16-10;/h4-7H2,1-3H3,(H3,12,13,14);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 368.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111817445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).