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

C21H24N4O2S2 — CID 135932715

IUPACN-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1
InChIInChI=1S/C21H24N4O2S2/c1-13-6-5-7-14(2)20(13)22-21-24-23-18(12-28-21)16-8-9-19-17(11-16)10-15(3)25(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24)/t15-/m1/s1
InChIKeyVBHWRSGTJDXGFU-OAHLLOKOSA-N
MW428.58 g/mol
LogP3.74
Rot. Bonds3

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

N-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135932715) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135932715
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1
InChIInChI=1S/C21H24N4O2S2/c1-13-6-5-7-14(2)20(13)22-21-24-23-18(12-28-21)16-8-9-19-17(11-16)10-15(3)25(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24)/t15-/m1/s1
InChIKeyVBHWRSGTJDXGFU-OAHLLOKOSA-N
XLogP3.74
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.74
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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135932715) is N-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(C)c1/N=C1/NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VBHWRSGTJDXGFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13-6-5-7-14(2)20(13)22-21-24-23-18(12-28-21)16-8-9-19-17(11-16)10-15(3)25(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24)/t15-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2,6-dimethylphenyl)-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 428.58 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-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 135932715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).