2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide

C20H23BrN4O2S — CID 67386436

IUPAC2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
SMILESBr.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C20H22N4O2S.BrH/c1-13-18(14-8-5-4-6-9-14)23-20(27-13)24-19(21)22-12-15-16(25-2)10-7-11-17(15)26-3;/h4-11H,12H2,1-3H3,(H3,21,22,23,24);1H
InChIKeySWZLQOBHTAUWEJ-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.64
Rot. Bonds6

About 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide

2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide (PubChem CID 67386436) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
PubChem CID67386436
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Name2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
SMILESBr.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C20H22N4O2S.BrH/c1-13-18(14-8-5-4-6-9-14)23-20(27-13)24-19(21)22-12-15-16(25-2)10-7-11-17(15)26-3;/h4-11H,12H2,1-3H3,(H3,21,22,23,24);1H
InChIKeySWZLQOBHTAUWEJ-UHFFFAOYSA-N
XLogP4.64
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.64
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'}

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Related Compounds

2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478
2-(2-methoxyphenoxy)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19172973
2,6-dimethoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1147007
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 2541899
3-(2-methoxyphenoxy)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 112763459
2-[(2-methoxyphenyl)methyl]-1-(6-phenyl-2-pyridinyl)guanidine
CID 67532251

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide (CID 67386436) is 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide is Br.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The InChIKey is SWZLQOBHTAUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.BrH/c1-13-18(14-8-5-4-6-9-14)23-20(27-13)24-19(21)22-12-15-16(25-2)10-7-11-17(15)26-3;/h4-11H,12H2,1-3H3,(H3,21,22,23,24);1H.
What are the key properties of 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide?
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide has a molecular weight of 463.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide is sourced from PubChem (CID 67386436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).