1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H27IN4S2 — CID 111957992

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2csc(C(C)(C)C)n2)s1.I
InChIInChI=1S/C17H26N4S2.HI/c1-6-13-7-8-14(23-13)10-20-16(18-5)19-9-12-11-22-15(21-12)17(2,3)4;/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20);1H
InChIKeySVZKVHRVVLMWKD-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.55
Rot. Bonds5

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111957992) has the molecular formula C17H27IN4S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111957992
Molecular FormulaC17H27IN4S2
Molecular Weight478.47 g/mol
Exact Mass478.07
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2csc(C(C)(C)C)n2)s1.I
InChIInChI=1S/C17H26N4S2.HI/c1-6-13-7-8-14(23-13)10-20-16(18-5)19-9-12-11-22-15(21-12)17(2,3)4;/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20);1H
InChIKeySVZKVHRVVLMWKD-UHFFFAOYSA-N
XLogP4.55
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.55
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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111533660
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111958048
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
CID 111161619
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116973
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360189
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111175049
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170599
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850584
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609805
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703445

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111957992) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2csc(C(C)(C)C)n2)s1.I.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SVZKVHRVVLMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2.HI/c1-6-13-7-8-14(23-13)10-20-16(18-5)19-9-12-11-22-15(21-12)17(2,3)4;/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111957992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).