1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C22H27IN4O2S — CID 111202691

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1sc(-c2ccccc2)nc1C.I
InChIInChI=1S/C22H26N4O2S.HI/c1-15-20(29-21(26-15)17-8-6-5-7-9-17)14-25-22(23-2)24-13-16-10-11-18(27-3)19(12-16)28-4;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyYPCIXKVSXRSTAP-UHFFFAOYSA-N
MW538.46 g/mol
LogP4.62
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111202691) has the molecular formula C22H27IN4O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111202691
Molecular FormulaC22H27IN4O2S
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1sc(-c2ccccc2)nc1C.I
InChIInChI=1S/C22H26N4O2S.HI/c1-15-20(29-21(26-15)17-8-6-5-7-9-17)14-25-22(23-2)24-13-16-10-11-18(27-3)19(12-16)28-4;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyYPCIXKVSXRSTAP-UHFFFAOYSA-N
XLogP4.62
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.62
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111182365
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111762812
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897612
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-tert-butyl-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110966691
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346043
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551771
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111237513
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 71795690

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111202691) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1sc(-c2ccccc2)nc1C.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is YPCIXKVSXRSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.HI/c1-15-20(29-21(26-15)17-8-6-5-7-9-17)14-25-22(23-2)24-13-16-10-11-18(27-3)19(12-16)28-4;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 538.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).