2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide

C15H21IN4S — CID 110927510

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)(C)c1nc(C/N=C(\N)Nc2ccccc2)cs1.I
InChIInChI=1S/C15H20N4S.HI/c1-15(2,3)13-18-12(10-20-13)9-17-14(16)19-11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyQTTFWINIBDDSLW-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.99
Rot. Bonds3

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110927510) has the molecular formula C15H21IN4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID110927510
Molecular FormulaC15H21IN4S
Molecular Weight416.33 g/mol
Exact Mass416.05
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)(C)c1nc(C/N=C(\N)Nc2ccccc2)cs1.I
InChIInChI=1S/C15H20N4S.HI/c1-15(2,3)13-18-12(10-20-13)9-17-14(16)19-11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyQTTFWINIBDDSLW-UHFFFAOYSA-N
XLogP3.99
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.99
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-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
1-phenyl-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911715
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119147213
2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylguanidine
CID 103635624
1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111600820
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111038312
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214
2-[(5-methylpyrazin-2-yl)methyl]-1-phenylguanidine
CID 62848306
1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111806909
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide (CID 110927510) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide is CC(C)(C)c1nc(C/N=C(\N)Nc2ccccc2)cs1.I.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is QTTFWINIBDDSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.HI/c1-15(2,3)13-18-12(10-20-13)9-17-14(16)19-11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 416.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110927510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).