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

C15H21IN4S — CID 111817557

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1nc(C)c(C/N=C(\N)NCCc2ccccc2)s1.I
InChIInChI=1S/C15H20N4S.HI/c1-11-14(20-12(2)19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13;/h3-7H,8-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyWGYNYWZQAOSEGX-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.02
Rot. Bonds5

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

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111817557) has the molecular formula C15H21IN4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111817557
Molecular FormulaC15H21IN4S
Molecular Weight416.33 g/mol
Exact Mass416.05
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1nc(C)c(C/N=C(\N)NCCc2ccccc2)s1.I
InChIInChI=1S/C15H20N4S.HI/c1-11-14(20-12(2)19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13;/h3-7H,8-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyWGYNYWZQAOSEGX-UHFFFAOYSA-N
XLogP3.02
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.02
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
CID 111078878
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111099473
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111815853
1-(1-benzylpiperidin-4-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 119148060
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807283
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111817493
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111817557) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is Cc1nc(C)c(C/N=C(\N)NCCc2ccccc2)s1.I.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is WGYNYWZQAOSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.HI/c1-11-14(20-12(2)19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13;/h3-7H,8-10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 416.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).