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

C14H20IN5S — CID 111600820

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2csc(N(C)C)n2)c1.I
InChIInChI=1S/C14H19N5S.HI/c1-10-5-4-6-11(7-10)17-13(15)16-8-12-9-20-14(18-12)19(2)3;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeyPHWIFLHKKCHDIX-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.06
Rot. Bonds4

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111600820) has the molecular formula C14H20IN5S and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111600820
Molecular FormulaC14H20IN5S
Molecular Weight417.32 g/mol
Exact Mass417.05
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2csc(N(C)C)n2)c1.I
InChIInChI=1S/C14H19N5S.HI/c1-10-5-4-6-11(7-10)17-13(15)16-8-12-9-20-14(18-12)19(2)3;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeyPHWIFLHKKCHDIX-UHFFFAOYSA-N
XLogP3.06
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111809717
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110927510
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111573035
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111600820) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2csc(N(C)C)n2)c1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is PHWIFLHKKCHDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S.HI/c1-10-5-4-6-11(7-10)17-13(15)16-8-12-9-20-14(18-12)19(2)3;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 417.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111600820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).