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

C17H19BrN4O2S2 — CID 67386826

IUPAC2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
SMILESBr.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C17H18N4O2S2.BrH/c1-22-13-5-3-6-14(23-2)11(13)9-19-16(18)21-17-20-12(10-25-17)15-7-4-8-24-15;/h3-8,10H,9H2,1-2H3,(H3,18,19,20,21);1H
InChIKeyLKMJZAZDUWMTCP-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.39
Rot. Bonds6

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

2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide (PubChem CID 67386826) has the molecular formula C17H19BrN4O2S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
PubChem CID67386826
Molecular FormulaC17H19BrN4O2S2
Molecular Weight455.40 g/mol
Exact Mass454.01
IUPAC Name2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
SMILESBr.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C17H18N4O2S2.BrH/c1-22-13-5-3-6-14(23-2)11(13)9-19-16(18)21-17-20-12(10-25-17)15-7-4-8-24-15;/h3-8,10H,9H2,1-2H3,(H3,18,19,20,21);1H
InChIKeyLKMJZAZDUWMTCP-UHFFFAOYSA-N
XLogP4.39
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.39
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'}

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Related Compounds

1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386436
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
2-(2-methoxy-4-methylphenoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 29297483

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide (CID 67386826) is 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide is Br.COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2cccs2)cs1.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide?
The InChIKey is LKMJZAZDUWMTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2.BrH/c1-22-13-5-3-6-14(23-2)11(13)9-19-16(18)21-17-20-12(10-25-17)15-7-4-8-24-15;/h3-8,10H,9H2,1-2H3,(H3,18,19,20,21);1H.
What are the key properties of 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide?
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide has a molecular weight of 455.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide is sourced from PubChem (CID 67386826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).