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

C20H20F2N4O3S — CID 87380445

IUPAC1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C20H20F2N4O3S/c1-27-16-4-3-5-17(28-2)14(16)10-24-19(23)26-20-25-15(11-30-20)12-6-8-13(9-7-12)29-18(21)22/h3-9,11,18H,10H2,1-2H3,(H3,23,24,25,26)
InChIKeyFUVLHFNMSKKGEW-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.36
Rot. Bonds8

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

1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (PubChem CID 87380445) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
PubChem CID87380445
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCOc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C20H20F2N4O3S/c1-27-16-4-3-5-17(28-2)14(16)10-24-19(23)26-20-25-15(11-30-20)12-6-8-13(9-7-12)29-18(21)22/h3-9,11,18H,10H2,1-2H3,(H3,23,24,25,26)
InChIKeyFUVLHFNMSKKGEW-UHFFFAOYSA-N
XLogP4.36
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.36
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-(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
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 19582579
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(difluoromethoxy)-3-methoxybenzamide
CID 55341280
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386436
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzamide
CID 2441454

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (CID 87380445) is 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is COc1cccc(OC)c1C/N=C(\N)Nc1nc(-c2ccc(OC(F)F)cc2)cs1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The InChIKey is FUVLHFNMSKKGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-27-16-4-3-5-17(28-2)14(16)10-24-19(23)26-20-25-15(11-30-20)12-6-8-13(9-7-12)29-18(21)22/h3-9,11,18H,10H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine has a molecular weight of 434.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 87380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).