N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine

C16H12F2N2OS — CID 142871876

IUPACN-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine
SMILESCc1cc(NSc2ccc(-c3ccc(F)c(F)c3)cc2)no1
InChIInChI=1S/C16H12F2N2OS/c1-10-8-16(19-21-10)20-22-13-5-2-11(3-6-13)12-4-7-14(17)15(18)9-12/h2-9H,1H3,(H,19,20)
InChIKeyGQKUIOAQZQADRP-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.05
Rot. Bonds4

About N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine

N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine (PubChem CID 142871876) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine
PubChem CID142871876
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC NameN-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine
SMILESCc1cc(NSc2ccc(-c3ccc(F)c(F)c3)cc2)no1
InChIInChI=1S/C16H12F2N2OS/c1-10-8-16(19-21-10)20-22-13-5-2-11(3-6-13)12-4-7-14(17)15(18)9-12/h2-9H,1H3,(H,19,20)
InChIKeyGQKUIOAQZQADRP-UHFFFAOYSA-N
XLogP5.05
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyclohexylphenyl)sulfanyl-5-methyl-1,2-oxazol-3-amine
CID 142872045
2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylbenzamide
CID 110429071
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
2-(3,4-difluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 42922308
4-(3,4-difluorophenyl)-2-methylfuran
CID 69480889
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51267605
3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)
CID 144581621
5-methyl-N-[(2,4,5-trifluorophenyl)methyl]-1,2-oxazol-3-amine
CID 75355478
3-(3,4-difluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 62594651
5-methyl-N-(4-methylphenyl)-1,2-oxazol-3-amine
CID 122548872
3-(4-fluoro-3-methylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)amino]-1H-pyridazin-6-one
CID 70889953
2-fluoro-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 62509692

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine?
The IUPAC name of N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine (CID 142871876) is N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine is Cc1cc(NSc2ccc(-c3ccc(F)c(F)c3)cc2)no1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine?
The InChIKey is GQKUIOAQZQADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c1-10-8-16(19-21-10)20-22-13-5-2-11(3-6-13)12-4-7-14(17)15(18)9-12/h2-9H,1H3,(H,19,20).
What are the key properties of N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine?
N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine has a molecular weight of 318.35 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)phenyl]sulfanyl-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 142871876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).