4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine

C27H35F2N3O3S — CID 162359392

IUPAC4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
SMILESCNC1(C)CCSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1c(C)cc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C21H22F2N2O3.C6H13NS/c1-13-9-14(12-26)10-18(25-16-5-7-27-8-6-16)19(13)20(24)15-3-2-4-17(11-15)28-21(22)23;1-6(7-2)3-4-8-5-6/h2-4,9-12,16,21,24-25H,5-8H2,1H3;7H,3-5H2,1-2H3/b24-20+;
InChIKeyUSJDKAYGZPUQOJ-UUTNPJQJSA-N
MW519.66 g/mol
LogP5.52
Rot. Bonds8

About 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine

4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine (PubChem CID 162359392) has the molecular formula C27H35F2N3O3S and a molecular weight of 519.66 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
PubChem CID162359392
Molecular FormulaC27H35F2N3O3S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
SMILESCNC1(C)CCSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1c(C)cc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C21H22F2N2O3.C6H13NS/c1-13-9-14(12-26)10-18(25-16-5-7-27-8-6-16)19(13)20(24)15-3-2-4-17(11-15)28-21(22)23;1-6(7-2)3-4-8-5-6/h2-4,9-12,16,21,24-25H,5-8H2,1H3;7H,3-5H2,1-2H3/b24-20+;
InChIKeyUSJDKAYGZPUQOJ-UUTNPJQJSA-N
XLogP5.52
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine?
The IUPAC name of 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine (CID 162359392) is 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine.
What is the SMILES notation for 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine?
The canonical SMILES for 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine is CNC1(C)CCSC1.[H]/N=C(\c1cccc(OC(F)F)c1)c1c(C)cc(C=O)cc1NC1CCOCC1.
What is the InChIKey of 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine?
The InChIKey is USJDKAYGZPUQOJ-UUTNPJQJSA-N. The full InChI is InChI=1S/C21H22F2N2O3.C6H13NS/c1-13-9-14(12-26)10-18(25-16-5-7-27-8-6-16)19(13)20(24)15-3-2-4-17(11-15)28-21(22)23;1-6(7-2)3-4-8-5-6/h2-4,9-12,16,21,24-25H,5-8H2,1H3;7H,3-5H2,1-2H3/b24-20+;.
What are the key properties of 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine?
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine has a molecular weight of 519.66 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine is sourced from PubChem (CID 162359392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).