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

C24H32N2O2S — CID 136843162

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N/[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O2S/c1-14-5-6-21(7-15(14)2)22-16(3)23(26-29(22,27)28)25-17(4)24-11-18-8-19(12-24)10-20(9-18)13-24/h5-7,17-20H,8-13H2,1-4H3,(H,25,26)/t17-,18?,19?,20?,24?/m1/s1
InChIKeyOXULIWMRZZAYMV-OQOKOFKUSA-N
MW412.60 g/mol
LogP4.97
Rot. Bonds3

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

N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 136843162) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID136843162
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N/[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O2S/c1-14-5-6-21(7-15(14)2)22-16(3)23(26-29(22,27)28)25-17(4)24-11-18-8-19(12-24)10-20(9-18)13-24/h5-7,17-20H,8-13H2,1-4H3,(H,25,26)/t17-,18?,19?,20?,24?/m1/s1
InChIKeyOXULIWMRZZAYMV-OQOKOFKUSA-N
XLogP4.97
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.97
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-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 136843162) is N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N/[C@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is OXULIWMRZZAYMV-OQOKOFKUSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-14-5-6-21(7-15(14)2)22-16(3)23(26-29(22,27)28)25-17(4)24-11-18-8-19(12-24)10-20(9-18)13-24/h5-7,17-20H,8-13H2,1-4H3,(H,25,26)/t17-,18?,19?,20?,24?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 412.60 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 136843162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).