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

C19H29IN4S — CID 111342694

IUPAC2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCC(C)c1ccccc1.I
InChIInChI=1S/C19H28N4S.HI/c1-15(17-9-5-4-6-10-17)13-22-19(20-3)21-12-8-7-11-18-23-16(2)14-24-18;/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVTWUDPDKPSTOBF-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.36
Rot. Bonds8

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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342694) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342694
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCC(C)c1ccccc1.I
InChIInChI=1S/C19H28N4S.HI/c1-15(17-9-5-4-6-10-17)13-22-19(20-3)21-12-8-7-11-18-23-16(2)14-24-18;/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVTWUDPDKPSTOBF-UHFFFAOYSA-N
XLogP4.36
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.36
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-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111684014
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284884

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342694) is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCCc1nc(C)cs1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is VTWUDPDKPSTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-15(17-9-5-4-6-10-17)13-22-19(20-3)21-12-8-7-11-18-23-16(2)14-24-18;/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).