2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide

C13H16FN3S — CID 135269122

IUPAC2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide
SMILESCc1cnc(C/N=C(\N)CC2C=CC(F)=CC2)s1
InChIInChI=1S/C13H16FN3S/c1-9-7-17-13(18-9)8-16-12(15)6-10-2-4-11(14)5-3-10/h2,4-5,7,10H,3,6,8H2,1H3,(H2,15,16)
InChIKeyPVMFZLGQZYXOHL-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.13
Rot. Bonds4

About 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide

2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide (PubChem CID 135269122) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide
PubChem CID135269122
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide
SMILESCc1cnc(C/N=C(\N)CC2C=CC(F)=CC2)s1
InChIInChI=1S/C13H16FN3S/c1-9-7-17-13(18-9)8-16-12(15)6-10-2-4-11(14)5-3-10/h2,4-5,7,10H,3,6,8H2,1H3,(H2,15,16)
InChIKeyPVMFZLGQZYXOHL-UHFFFAOYSA-N
XLogP3.13
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-Fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-thiazole
CID 123527995
5-methyl-2-[(E)-2-piperidin-4-ylethenyl]-1,3-thiazole
CID 57701924
N-[[5-[2-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 167018959
N'-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexanecarboximidamide
CID 105924097
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 107234433
N-(cyclohex-3-en-1-ylmethyl)-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 112703675
N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115756919
1-cyclohex-3-en-1-yl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 115756994
1-cyclohex-3-en-1-yl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 115757017
N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115757082

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide?
The IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide (CID 135269122) is 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide.
What is the SMILES notation for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide?
The canonical SMILES for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide is Cc1cnc(C/N=C(\N)CC2C=CC(F)=CC2)s1.
What is the InChIKey of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide?
The InChIKey is PVMFZLGQZYXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9-7-17-13(18-9)8-16-12(15)6-10-2-4-11(14)5-3-10/h2,4-5,7,10H,3,6,8H2,1H3,(H2,15,16).
What are the key properties of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide?
2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide has a molecular weight of 265.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanimidamide is sourced from PubChem (CID 135269122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).