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

C18H27IN4S — CID 110978320

IUPAC1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCCC(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(20-11-10-14(2)3)21-12-16-13-23-17(22-16)15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVMSHDCCOHUICD-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.53
Rot. Bonds7

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

1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110978320) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110978320
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCCC(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(20-11-10-14(2)3)21-12-16-13-23-17(22-16)15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVMSHDCCOHUICD-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 110978321
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111406223
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015061
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970187
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111942818
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111314203
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018582
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111964404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 110978320) is 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(-c2ccccc2)n1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UVMSHDCCOHUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-4-19-18(20-11-10-14(2)3)21-12-16-13-23-17(22-16)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-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).