1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H25IN4S2 — CID 111939158

IUPAC1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C16H24N4S2.HI/c1-4-17-16(19-9-13-6-8-21-10-13)18-7-5-14-11-22-15(20-14)12(2)3;/h6,8,10-12H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyXHRLQHDSZURXNS-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.24
Rot. Bonds7

About 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939158) has the molecular formula C16H25IN4S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939158
Molecular FormulaC16H25IN4S2
Molecular Weight464.44 g/mol
Exact Mass464.06
IUPAC Name1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C16H24N4S2.HI/c1-4-17-16(19-9-13-6-8-21-10-13)18-7-5-14-11-22-15(20-14)12(2)3;/h6,8,10-12H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyXHRLQHDSZURXNS-UHFFFAOYSA-N
XLogP4.24
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.24
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-(furan-2-ylmethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110937929
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617000
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111607352
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111715924
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111607353
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111712000
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111664964
1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547376

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939158) is 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCc1csc(C(C)C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XHRLQHDSZURXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2.HI/c1-4-17-16(19-9-13-6-8-21-10-13)18-7-5-14-11-22-15(20-14)12(2)3;/h6,8,10-12H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).