N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C22H26N4O2S2 — CID 135881894

IUPACN-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1
InChIInChI=1S/C22H26N4O2S2/c1-5-16-8-6-7-14(2)21(16)23-22-25-24-19(13-29-22)17-9-10-20-18(12-17)11-15(3)26(20)30(4,27)28/h6-10,12,15H,5,11,13H2,1-4H3,(H,23,25)/t15-/m1/s1
InChIKeyRXTZXIKMCIJLKW-OAHLLOKOSA-N
MW442.61 g/mol
LogP4.00
Rot. Bonds4

About N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135881894) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135881894
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1
InChIInChI=1S/C22H26N4O2S2/c1-5-16-8-6-7-14(2)21(16)23-22-25-24-19(13-29-22)17-9-10-20-18(12-17)11-15(3)26(20)30(4,27)28/h6-10,12,15H,5,11,13H2,1-4H3,(H,23,25)/t15-/m1/s1
InChIKeyRXTZXIKMCIJLKW-OAHLLOKOSA-N
XLogP4.00
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135881894) is N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RXTZXIKMCIJLKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-5-16-8-6-7-14(2)21(16)23-22-25-24-19(13-29-22)17-9-10-20-18(12-17)11-15(3)26(20)30(4,27)28/h6-10,12,15H,5,11,13H2,1-4H3,(H,23,25)/t15-/m1/s1.
What are the key properties of N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 442.61 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135881894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).