N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide

C17H21F3N4OS — CID 66840748

IUPACN-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)ns2)cc1C
InChIInChI=1S/C17H21F3N4OS/c1-6-24(5)9-21-13-8-12(17(18,19)20)14(7-11(13)4)25-16-22-15(10(2)3)23-26-16/h7-10H,6H2,1-5H3/b21-9+
InChIKeyHDBOHGTXVKCSMQ-ZVBGSRNCSA-N
MW386.44 g/mol
LogP5.39
Rot. Bonds6

About N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide

N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide (PubChem CID 66840748) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
PubChem CID66840748
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC NameN-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)ns2)cc1C
InChIInChI=1S/C17H21F3N4OS/c1-6-24(5)9-21-13-8-12(17(18,19)20)14(7-11(13)4)25-16-22-15(10(2)3)23-26-16/h7-10H,6H2,1-5H3/b21-9+
InChIKeyHDBOHGTXVKCSMQ-ZVBGSRNCSA-N
XLogP5.39
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide (CID 66840748) is N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide.
What is the SMILES notation for N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The canonical SMILES for N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)C)ns2)cc1C.
What is the InChIKey of N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
The InChIKey is HDBOHGTXVKCSMQ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-6-24(5)9-21-13-8-12(17(18,19)20)14(7-11(13)4)25-16-22-15(10(2)3)23-26-16/h7-10H,6H2,1-5H3/b21-9+.
What are the key properties of N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide?
N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide has a molecular weight of 386.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[2-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-5-(trifluoromethyl)phenyl]methanimidamide is sourced from PubChem (CID 66840748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).