N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

C21H24Cl2N4OS — CID 66691036

IUPACN'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCCC1(c2nsc(Oc3cc(C)c(/N=C/N(C)C)cc3C)c2C#N)C(C)C1(Cl)Cl
InChIInChI=1S/C21H24Cl2N4OS/c1-7-20(14(4)21(20,22)23)18-15(10-24)19(29-26-18)28-17-9-12(2)16(8-13(17)3)25-11-27(5)6/h8-9,11,14H,7H2,1-6H3/b25-11+
InChIKeyZJMJTBLGCRZQHG-OPEKNORGSA-N
MW451.42 g/mol
LogP6.12
Rot. Bonds6

About N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66691036) has the molecular formula C21H24Cl2N4OS and a molecular weight of 451.42 g/mol. Its IUPAC name is N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66691036
Molecular FormulaC21H24Cl2N4OS
Molecular Weight451.42 g/mol
Exact Mass450.10
IUPAC NameN'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCCC1(c2nsc(Oc3cc(C)c(/N=C/N(C)C)cc3C)c2C#N)C(C)C1(Cl)Cl
InChIInChI=1S/C21H24Cl2N4OS/c1-7-20(14(4)21(20,22)23)18-15(10-24)19(29-26-18)28-17-9-12(2)16(8-13(17)3)25-11-27(5)6/h8-9,11,14H,7H2,1-6H3/b25-11+
InChIKeyZJMJTBLGCRZQHG-OPEKNORGSA-N
XLogP6.12
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (CID 66691036) is N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is CCC1(c2nsc(Oc3cc(C)c(/N=C/N(C)C)cc3C)c2C#N)C(C)C1(Cl)Cl.
What is the InChIKey of N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is ZJMJTBLGCRZQHG-OPEKNORGSA-N. The full InChI is InChI=1S/C21H24Cl2N4OS/c1-7-20(14(4)21(20,22)23)18-15(10-24)19(29-26-18)28-17-9-12(2)16(8-13(17)3)25-11-27(5)6/h8-9,11,14H,7H2,1-6H3/b25-11+.
What are the key properties of N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 451.42 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-cyano-3-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66691036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).