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

C15H23IN4S2 — CID 111098800

IUPAC2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NCCc2cccs2)n1.I
InChIInChI=1S/C15H22N4S2.HI/c1-12-11-21-14(19-12)6-2-3-8-17-15(16)18-9-7-13-5-4-10-20-13;/h4-5,10-11H,2-3,6-9H2,1H3,(H3,16,17,18);1H
InChIKeyCZJKZYHNXGDPDY-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.60
Rot. Bonds8

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

2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111098800) has the molecular formula C15H23IN4S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111098800
Molecular FormulaC15H23IN4S2
Molecular Weight450.42 g/mol
Exact Mass450.04
IUPAC Name2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NCCc2cccs2)n1.I
InChIInChI=1S/C15H22N4S2.HI/c1-12-11-21-14(19-12)6-2-3-8-17-15(16)18-9-7-13-5-4-10-20-13;/h4-5,10-11H,2-3,6-9H2,1H3,(H3,16,17,18);1H
InChIKeyCZJKZYHNXGDPDY-UHFFFAOYSA-N
XLogP3.60
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111804650
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111098800) is 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1csc(CCCC/N=C(\N)NCCc2cccs2)n1.I.
What is the InChIKey of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CZJKZYHNXGDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2.HI/c1-12-11-21-14(19-12)6-2-3-8-17-15(16)18-9-7-13-5-4-10-20-13;/h4-5,10-11H,2-3,6-9H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 450.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111098800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).