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

C20H29IN4O2S — CID 111839420

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-20(2,3)17-12-27-18(24-17)8-10-23-19(21-4)22-9-7-14-5-6-15-16(11-14)26-13-25-15;/h5-6,11-12H,7-10,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyTVKLWVPVXONCQF-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.74
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111839420) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111839420
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-20(2,3)17-12-27-18(24-17)8-10-23-19(21-4)22-9-7-14-5-6-15-16(11-14)26-13-25-15;/h5-6,11-12H,7-10,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyTVKLWVPVXONCQF-UHFFFAOYSA-N
XLogP3.74
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688591
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 111380405
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687537
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111836197
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610832
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111839420) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is TVKLWVPVXONCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-20(2,3)17-12-27-18(24-17)8-10-23-19(21-4)22-9-7-14-5-6-15-16(11-14)26-13-25-15;/h5-6,11-12H,7-10,13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111839420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).