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

C12H21IN4S — CID 111817439

IUPAC1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NCC2CCC2)sc1C.I
InChIInChI=1S/C12H20N4S.HI/c1-8-9(2)17-11(16-8)7-15-12(13)14-6-10-4-3-5-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H
InChIKeyQKEKUEUJMZXYCN-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.58
Rot. Bonds4

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

1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111817439) has the molecular formula C12H21IN4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111817439
Molecular FormulaC12H21IN4S
Molecular Weight380.30 g/mol
Exact Mass380.05
IUPAC Name1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NCC2CCC2)sc1C.I
InChIInChI=1S/C12H20N4S.HI/c1-8-9(2)17-11(16-8)7-15-12(13)14-6-10-4-3-5-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H
InChIKeyQKEKUEUJMZXYCN-UHFFFAOYSA-N
XLogP2.58
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.58
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-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817445
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111804623
1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
CID 120602771
1-(cyclobutylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 119120511
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111817351
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-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 120603174
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774241
[1-cyclobutyl-3-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]hydrazine
CID 103170711

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111817439) is 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is Cc1nc(C/N=C(\N)NCC2CCC2)sc1C.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is QKEKUEUJMZXYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S.HI/c1-8-9(2)17-11(16-8)7-15-12(13)14-6-10-4-3-5-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 380.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111817439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).