2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C17H24IN5O2S — CID 119163490

IUPAC2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCC(C)(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)s1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-17(2,3)15-22-21-14(25-15)10-19-16(18)20-11-5-6-12-13(9-11)24-8-4-7-23-12;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyQLJQFNGWECICPF-UHFFFAOYSA-N
MW489.38 g/mol
LogP3.54
Rot. Bonds3

About 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 119163490) has the molecular formula C17H24IN5O2S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID119163490
Molecular FormulaC17H24IN5O2S
Molecular Weight489.38 g/mol
Exact Mass489.07
IUPAC Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCC(C)(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)s1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-17(2,3)15-22-21-14(25-15)10-19-16(18)20-11-5-6-12-13(9-11)24-8-4-7-23-12;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyQLJQFNGWECICPF-UHFFFAOYSA-N
XLogP3.54
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
CID 119148027
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 119163490) is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is CC(C)(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)s1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is QLJQFNGWECICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.HI/c1-17(2,3)15-22-21-14(25-15)10-19-16(18)20-11-5-6-12-13(9-11)24-8-4-7-23-12;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 489.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 119163490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).