1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C15H19IN4S — CID 111078308

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I
InChIInChI=1S/C15H18N4S.HI/c1-10-17-8-14(20-10)9-18-15(16)19-13-6-5-11-3-2-4-12(11)7-13;/h5-8H,2-4,9H2,1H3,(H3,16,18,19);1H
InChIKeyYOFKYOWLMXUAQY-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.49
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111078308) has the molecular formula C15H19IN4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111078308
Molecular FormulaC15H19IN4S
Molecular Weight414.32 g/mol
Exact Mass414.04
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I
InChIInChI=1S/C15H18N4S.HI/c1-10-17-8-14(20-10)9-18-15(16)19-13-6-5-11-3-2-4-12(11)7-13;/h5-8H,2-4,9H2,1H3,(H3,16,18,19);1H
InChIKeyYOFKYOWLMXUAQY-UHFFFAOYSA-N
XLogP3.49
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120641
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
CID 119159331
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
CID 120662448
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164322
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-ethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 120973408
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
2-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111071384
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111078308) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is Cc1ncc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is YOFKYOWLMXUAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S.HI/c1-10-17-8-14(20-10)9-18-15(16)19-13-6-5-11-3-2-4-12(11)7-13;/h5-8H,2-4,9H2,1H3,(H3,16,18,19);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 414.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).