3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C17H23F2IN4O2S — CID 109423929

IUPAC3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1OC(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H22F2N4O2S.HI/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)7-15(12)25-16(18)19;/h5-7,10,16H,8-9H2,1-4H3,(H,20,21);1H
InChIKeyKJPFPFWAFJEEDW-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.89
Rot. Bonds7

About 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423929) has the molecular formula C17H23F2IN4O2S and a molecular weight of 512.36 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423929
Molecular FormulaC17H23F2IN4O2S
Molecular Weight512.36 g/mol
Exact Mass512.06
IUPAC Name3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1OC(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H22F2N4O2S.HI/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)7-15(12)25-16(18)19;/h5-7,10,16H,8-9H2,1-4H3,(H,20,21);1H
InChIKeyKJPFPFWAFJEEDW-UHFFFAOYSA-N
XLogP3.89
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109423419
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424033
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422796
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423429
3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422975
3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420897
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
3-[(5-bromo-2-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425068
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109422383

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423929) is 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1OC(F)F)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KJPFPFWAFJEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2S.HI/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)7-15(12)25-16(18)19;/h5-7,10,16H,8-9H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).