N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide

C13H12F3N3OS — CID 2806220

IUPACN'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nc(CON=C(N)c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H12F3N3OS/c1-8-18-11(7-21-8)6-20-19-12(17)9-2-4-10(5-3-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19)
InChIKeyQUGMKOVAGFOLNB-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.31
Rot. Bonds4

About N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide

N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 2806220) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID2806220
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC NameN'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nc(CON=C(N)c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H12F3N3OS/c1-8-18-11(7-21-8)6-20-19-12(17)9-2-4-10(5-3-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19)
InChIKeyQUGMKOVAGFOLNB-UHFFFAOYSA-N
XLogP3.31
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide (CID 2806220) is N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide is Cc1nc(CON=C(N)c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is QUGMKOVAGFOLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-8-18-11(7-21-8)6-20-19-12(17)9-2-4-10(5-3-9)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,19).
What are the key properties of N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide?
N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 315.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 2806220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).