2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C15H23IN4S2 — CID 111673387

IUPAC2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cnc(C)s1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C15H22N4S2.HI/c1-11(7-13-5-4-6-20-13)8-18-15(16-3)19-10-14-9-17-12(2)21-14;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,18,19);1H
InChIKeyUXYIYSXDGPJXMV-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.67
Rot. Bonds6

About 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111673387) has the molecular formula C15H23IN4S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111673387
Molecular FormulaC15H23IN4S2
Molecular Weight450.42 g/mol
Exact Mass450.04
IUPAC Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cnc(C)s1)NCC(C)Cc1cccs1.I
InChIInChI=1S/C15H22N4S2.HI/c1-11(7-13-5-4-6-20-13)8-18-15(16-3)19-10-14-9-17-12(2)21-14;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,18,19);1H
InChIKeyUXYIYSXDGPJXMV-UHFFFAOYSA-N
XLogP3.67
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673688
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673110
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
1-butan-2-yl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111492237
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111673387) is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cnc(C)s1)NCC(C)Cc1cccs1.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is UXYIYSXDGPJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2.HI/c1-11(7-13-5-4-6-20-13)8-18-15(16-3)19-10-14-9-17-12(2)21-14;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,18,19);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 450.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111673387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).