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

C16H21IN4S — CID 111038303

IUPAC1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1csc(-c2ccccc2)n1)NCC1CCC1
InChIInChI=1S/C16H20N4S.HI/c17-16(18-9-12-5-4-6-12)19-10-14-11-21-15(20-14)13-7-2-1-3-8-13;/h1-3,7-8,11-12H,4-6,9-10H2,(H3,17,18,19);1H
InChIKeyNDJXLKOSVYTOKC-UHFFFAOYSA-N
MW428.34 g/mol
LogP3.63
Rot. Bonds5

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

1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111038303) has the molecular formula C16H21IN4S and a molecular weight of 428.34 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111038303
Molecular FormulaC16H21IN4S
Molecular Weight428.34 g/mol
Exact Mass428.05
IUPAC Name1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1csc(-c2ccccc2)n1)NCC1CCC1
InChIInChI=1S/C16H20N4S.HI/c17-16(18-9-12-5-4-6-12)19-10-14-11-21-15(20-14)13-7-2-1-3-8-13;/h1-3,7-8,11-12H,4-6,9-10H2,(H3,17,18,19);1H
InChIKeyNDJXLKOSVYTOKC-UHFFFAOYSA-N
XLogP3.63
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.63
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-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975709
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038310
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
1-(cyclobutylmethyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111071586
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclobutylmethyl)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 120603174
N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111038327
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111038303) is 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1csc(-c2ccccc2)n1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NDJXLKOSVYTOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.HI/c17-16(18-9-12-5-4-6-12)19-10-14-11-21-15(20-14)13-7-2-1-3-8-13;/h1-3,7-8,11-12H,4-6,9-10H2,(H3,17,18,19);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 428.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).