N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine

C19H17N5O2S — CID 164608637

IUPACN-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=C2CCCc3ccccc32)s1
InChIInChI=1S/C19H17N5O2S/c1-13-22-23(15-9-11-16(12-10-15)24(25)26)19(27-13)21-20-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3
InChIKeyBZUGVTFTMDILFE-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.79
Rot. Bonds3

About N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine

N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine (PubChem CID 164608637) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine
PubChem CID164608637
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=C2CCCc3ccccc32)s1
InChIInChI=1S/C19H17N5O2S/c1-13-22-23(15-9-11-16(12-10-15)24(25)26)19(27-13)21-20-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3
InChIKeyBZUGVTFTMDILFE-UHFFFAOYSA-N
XLogP3.79
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine (CID 164608637) is N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=C2CCCc3ccccc32)s1.
What is the InChIKey of N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine?
The InChIKey is BZUGVTFTMDILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-13-22-23(15-9-11-16(12-10-15)24(25)26)19(27-13)21-20-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine?
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine has a molecular weight of 379.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 164608637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).