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

C18H27IN4S — CID 111942818

IUPAC2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C18H26N4S.HI/c1-14(2)8-7-11-20-18(19-3)21-12-16-13-23-17(22-16)15-9-5-4-6-10-15;/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyLELDTBFSFNSVHN-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.53
Rot. Bonds7

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

2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111942818) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111942818
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C18H26N4S.HI/c1-14(2)8-7-11-20-18(19-3)21-12-16-13-23-17(22-16)15-9-5-4-6-10-15;/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyLELDTBFSFNSVHN-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111346102
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111717163
2-methyl-1-(2-phenylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111343386
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473604
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111975144
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111881038
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
N-methyl-3-[2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111942818) is 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LELDTBFSFNSVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-14(2)8-7-11-20-18(19-3)21-12-16-13-23-17(22-16)15-9-5-4-6-10-15;/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-[(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 2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111942818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).