2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C16H20F2N4OS — CID 168626009

IUPAC2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCCCOc1c(F)cc(F)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H20F2N4OS/c1-2-3-4-5-6-23-15-11(7-12(17)8-13(15)18)9-20-22-16-21-14(19)10-24-16/h7-10H,2-6,19H2,1H3,(H,21,22)
InChIKeyQGRDLBVAYXPZNZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.41
Rot. Bonds9

About 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626009) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626009
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCCCOc1c(F)cc(F)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H20F2N4OS/c1-2-3-4-5-6-23-15-11(7-12(17)8-13(15)18)9-20-22-16-21-14(19)10-24-16/h7-10H,2-6,19H2,1H3,(H,21,22)
InChIKeyQGRDLBVAYXPZNZ-UHFFFAOYSA-N
XLogP4.41
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butoxy-3,5-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577219
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]aniline
CID 169381904
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
2-N-[(2,4-difluoro-6-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627415
N-[(3,5-difluoro-2-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617900
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
2-N-[(4-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627121
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627563

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626009) is 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCCCCCOc1c(F)cc(F)cc1C=NNc1nc(N)cs1.
What is the InChIKey of 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is QGRDLBVAYXPZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-2-3-4-5-6-23-15-11(7-12(17)8-13(15)18)9-20-22-16-21-14(19)10-24-16/h7-10H,2-6,19H2,1H3,(H,21,22).
What are the key properties of 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 354.43 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).