N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine

C13H15N3O3S2 — CID 164938861

IUPACN-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine
SMILESCOc1ccc(-c2nnc(N=C(SC)SC)o2)cc1OC
InChIInChI=1S/C13H15N3O3S2/c1-17-9-6-5-8(7-10(9)18-2)11-15-16-12(19-11)14-13(20-3)21-4/h5-7H,1-4H3
InChIKeyBCCLAGWXUVTKSP-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.47
Rot. Bonds4

About N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine

N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine (PubChem CID 164938861) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine
PubChem CID164938861
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine
SMILESCOc1ccc(-c2nnc(N=C(SC)SC)o2)cc1OC
InChIInChI=1S/C13H15N3O3S2/c1-17-9-6-5-8(7-10(9)18-2)11-15-16-12(19-11)14-13(20-3)21-4/h5-7H,1-4H3
InChIKeyBCCLAGWXUVTKSP-UHFFFAOYSA-N
XLogP3.47
TPSA69.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

CID 167685333
CID 167685333
methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate
CID 167629361
2-(3,4-dimethoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771479
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
CID 56957991
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55390132
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 19554615
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
4-[2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]benzene-1,2-diol
CID 70799802

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine (CID 164938861) is N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine is COc1ccc(-c2nnc(N=C(SC)SC)o2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine?
The InChIKey is BCCLAGWXUVTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-17-9-6-5-8(7-10(9)18-2)11-15-16-12(19-11)14-13(20-3)21-4/h5-7H,1-4H3.
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine?
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine has a molecular weight of 325.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-bis(methylsulfanyl)methanimine is sourced from PubChem (CID 164938861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).