N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine

C23H30N2O2S — CID 135522132

IUPACN-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N/C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2S/c1-14-4-6-20(7-5-14)21-15(2)22(25-28(21,26)27)24-16(3)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,16-19H,8-13H2,1-3H3,(H,24,25)
InChIKeyZWOMXIJVZZWKEE-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.66
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine

N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135522132) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135522132
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N/C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2S/c1-14-4-6-20(7-5-14)21-15(2)22(25-28(21,26)27)24-16(3)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,16-19H,8-13H2,1-3H3,(H,24,25)
InChIKeyZWOMXIJVZZWKEE-UHFFFAOYSA-N
XLogP4.66
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine (CID 135522132) is N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2ccc(C)cc2)S(=O)(=O)N/C1=N/C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is ZWOMXIJVZZWKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-14-4-6-20(7-5-14)21-15(2)22(25-28(21,26)27)24-16(3)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,16-19H,8-13H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine?
N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 398.57 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).