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

C18H27IN4S — CID 111832646

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NC(C)CCc2ccccc2)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-4-17-22-16(13-23-17)12-20-18(19-3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyOTFQNPGUDJMKDN-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.01
Rot. Bonds7

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111832646) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111832646
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NC(C)CCc2ccccc2)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-4-17-22-16(13-23-17)12-20-18(19-3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyOTFQNPGUDJMKDN-UHFFFAOYSA-N
XLogP4.01
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.01
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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772736
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981202
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234449
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832995
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172801
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111832646) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCc1nc(CN/C(=N\C)NC(C)CCc2ccccc2)cs1.I.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is OTFQNPGUDJMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-4-17-22-16(13-23-17)12-20-18(19-3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111832646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).