2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

C20H18F2N6S — CID 169086252

IUPAC2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1sc(-c2cccc(/N=C/c3cccc(F)c3F)c2)nc1C
InChIInChI=1S/C20H18F2N6S/c1-11-18(12(2)27-28-20(23)24)29-19(26-11)13-5-3-7-15(9-13)25-10-14-6-4-8-16(21)17(14)22/h3-10H,1-2H3,(H4,23,24,28)/b25-10+,27-12?
InChIKeySGJZLKKHQHQWHG-SSDLKQFISA-N
MW412.47 g/mol
LogP4.14
Rot. Bonds5

About 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 169086252) has the molecular formula C20H18F2N6S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID169086252
Molecular FormulaC20H18F2N6S
Molecular Weight412.47 g/mol
Exact Mass412.13
IUPAC Name2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1sc(-c2cccc(/N=C/c3cccc(F)c3F)c2)nc1C
InChIInChI=1S/C20H18F2N6S/c1-11-18(12(2)27-28-20(23)24)29-19(26-11)13-5-3-7-15(9-13)25-10-14-6-4-8-16(21)17(14)22/h3-10H,1-2H3,(H4,23,24,28)/b25-10+,27-12?
InChIKeySGJZLKKHQHQWHG-SSDLKQFISA-N
XLogP4.14
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.14
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(3-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 171396657
1-(2,3-difluorophenyl)-N-(3-fluorophenyl)methanimine
CID 23329229
2-[(E)-1-[2-(4-imidazol-1-ylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155549560
2-[1-[4-methyl-2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 140639559
acetic acid;2-[(2,3-difluorophenyl)methylideneamino]guanidine
CID 66841721
1-(2,3-difluorophenyl)-N-(3,4-difluorophenyl)methanimine
CID 139199992
4-methyl-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116887735
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
4-[[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]iminomethyl]phenol
CID 137088957
2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155556741
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 169086252) is 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is CC(=NN=C(N)N)c1sc(-c2cccc(/N=C/c3cccc(F)c3F)c2)nc1C.
What is the InChIKey of 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is SGJZLKKHQHQWHG-SSDLKQFISA-N. The full InChI is InChI=1S/C20H18F2N6S/c1-11-18(12(2)27-28-20(23)24)29-19(26-11)13-5-3-7-15(9-13)25-10-14-6-4-8-16(21)17(14)22/h3-10H,1-2H3,(H4,23,24,28)/b25-10+,27-12?.
What are the key properties of 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 412.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-[(2,3-difluorophenyl)methylideneamino]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 169086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).