N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H19BrN4O2S2 — CID 135893457

IUPACN-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC1Cc2cc(C3=NN/C(=N/c4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H19BrN4O2S2/c1-12-8-14-9-13(6-7-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-5-3-4-15(20)10-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,23)
InChIKeyPHUVQPSCAWPGSH-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.89
Rot. Bonds3

About N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135893457) has the molecular formula C19H19BrN4O2S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135893457
Molecular FormulaC19H19BrN4O2S2
Molecular Weight479.43 g/mol
Exact Mass478.01
IUPAC NameN-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC1Cc2cc(C3=NN/C(=N/c4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H19BrN4O2S2/c1-12-8-14-9-13(6-7-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-5-3-4-15(20)10-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,23)
InChIKeyPHUVQPSCAWPGSH-UHFFFAOYSA-N
XLogP3.89
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.89
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-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135893457) is N-(3-bromophenyl)-5-(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-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC1Cc2cc(C3=NN/C(=N/c4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is PHUVQPSCAWPGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S2/c1-12-8-14-9-13(6-7-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-5-3-4-15(20)10-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 479.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135893457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).