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

C19H20Cl2N4O2S2 — CID 135879240

IUPACN-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCC1Cc2cc(C3=NN/C(=N/c4ccc(Cl)cc4)SC3)ccc2N1S(C)(=O)=O.Cl
InChIInChI=1S/C19H19ClN4O2S2.ClH/c1-12-9-14-10-13(3-8-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-6-4-15(20)5-7-16;/h3-8,10,12H,9,11H2,1-2H3,(H,21,23);1H
InChIKeyFNJIATSYMOCGKA-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.20
Rot. Bonds3

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

N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135879240) has the molecular formula C19H20Cl2N4O2S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135879240
Molecular FormulaC19H20Cl2N4O2S2
Molecular Weight471.44 g/mol
Exact Mass470.04
IUPAC NameN-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCC1Cc2cc(C3=NN/C(=N/c4ccc(Cl)cc4)SC3)ccc2N1S(C)(=O)=O.Cl
InChIInChI=1S/C19H19ClN4O2S2.ClH/c1-12-9-14-10-13(3-8-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-6-4-15(20)5-7-16;/h3-8,10,12H,9,11H2,1-2H3,(H,21,23);1H
InChIKeyFNJIATSYMOCGKA-UHFFFAOYSA-N
XLogP4.20
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.20
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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Related Compounds

N-(3-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893458
N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893457
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
N-cyclopropyl-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135689471
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
N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135921100
5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135883729
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
CID 135623647
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
CID 158710675

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135879240) is N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is CC1Cc2cc(C3=NN/C(=N/c4ccc(Cl)cc4)SC3)ccc2N1S(C)(=O)=O.Cl.
What is the InChIKey of N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is FNJIATSYMOCGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2.ClH/c1-12-9-14-10-13(3-8-18(14)24(12)28(2,25)26)17-11-27-19(23-22-17)21-16-6-4-15(20)5-7-16;/h3-8,10,12H,9,11H2,1-2H3,(H,21,23);1H.
What are the key properties of N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 471.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135879240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).