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

C16H23IN4S — CID 111802553

IUPAC1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2csc(C(C)C)n2)cc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-10(2)15-19-14(9-21-15)8-18-16(17)20-13-6-5-11(3)12(4)7-13;/h5-7,9-10H,8H2,1-4H3,(H3,17,18,20);1H
InChIKeyHBKUNTDIVBIFOX-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.43
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111802553) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111802553
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2csc(C(C)C)n2)cc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-10(2)15-19-14(9-21-15)8-18-16(17)20-13-6-5-11(3)12(4)7-13;/h5-7,9-10H,8H2,1-4H3,(H3,17,18,20);1H
InChIKeyHBKUNTDIVBIFOX-UHFFFAOYSA-N
XLogP4.43
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.43
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-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111600829
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592
1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802603
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111802574
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090608
2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111068721
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111600820
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111802553) is 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2csc(C(C)C)n2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HBKUNTDIVBIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-10(2)15-19-14(9-21-15)8-18-16(17)20-13-6-5-11(3)12(4)7-13;/h5-7,9-10H,8H2,1-4H3,(H3,17,18,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111802553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).