1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide

C16H23IN4S — CID 111546102

IUPAC1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)N(C)Cc2ccccc2)cs1.I
InChIInChI=1S/C16H22N4S.HI/c1-4-15-19-14(12-21-15)10-18-16(17-2)20(3)11-13-8-6-5-7-9-13;/h5-9,12H,4,10-11H2,1-3H3,(H,17,18);1H
InChIKeyWCZWWTQAUOOWOH-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.53
Rot. Bonds5

About 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide

1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111546102) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111546102
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)N(C)Cc2ccccc2)cs1.I
InChIInChI=1S/C16H22N4S.HI/c1-4-15-19-14(12-21-15)10-18-16(17-2)20(3)11-13-8-6-5-7-9-13;/h5-9,12H,4,10-11H2,1-3H3,(H,17,18);1H
InChIKeyWCZWWTQAUOOWOH-UHFFFAOYSA-N
XLogP3.53
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111305193
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109455970
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111832646
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111160217
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109421515
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111546102) is 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide is CCc1nc(CN/C(=N\C)N(C)Cc2ccccc2)cs1.I.
What is the InChIKey of 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is WCZWWTQAUOOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-4-15-19-14(12-21-15)10-18-16(17-2)20(3)11-13-8-6-5-7-9-13;/h5-9,12H,4,10-11H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111546102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).