(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine

C10H6Br2N4S — CID 145276322

IUPAC(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine
SMILES[H]/N=c1\c(Br)cc2c(=N\[H])/c(=N\S)c(Br)cc=2\c1=N\[H]
InChIInChI=1S/C10H6Br2N4S/c11-5-1-4-3(7(13)9(5)15)2-6(12)10(16-17)8(4)14/h1-2,13-15,17H/b13-7-,14-8+,15-9+,16-10-
InChIKeyNBEIYXUCRVJXIU-JJRHYHEDSA-N
MW374.06 g/mol
LogP1.00
Rot. Bonds

About (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine

(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine (PubChem CID 145276322) has the molecular formula C10H6Br2N4S and a molecular weight of 374.06 g/mol. Its IUPAC name is (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine
PubChem CID145276322
Molecular FormulaC10H6Br2N4S
Molecular Weight374.06 g/mol
Exact Mass371.87
IUPAC Name(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine
SMILES[H]/N=c1\c(Br)cc2c(=N\[H])/c(=N\S)c(Br)cc=2\c1=N\[H]
InChIInChI=1S/C10H6Br2N4S/c11-5-1-4-3(7(13)9(5)15)2-6(12)10(16-17)8(4)14/h1-2,13-15,17H/b13-7-,14-8+,15-9+,16-10-
InChIKeyNBEIYXUCRVJXIU-JJRHYHEDSA-N
XLogP1.00
TPSA83.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.06
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine?
The IUPAC name of (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine (CID 145276322) is (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine.
What is the SMILES notation for (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine?
The canonical SMILES for (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine is [H]/N=c1\c(Br)cc2c(=N\[H])/c(=N\S)c(Br)cc=2\c1=N\[H].
What is the InChIKey of (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine?
The InChIKey is NBEIYXUCRVJXIU-JJRHYHEDSA-N. The full InChI is InChI=1S/C10H6Br2N4S/c11-5-1-4-3(7(13)9(5)15)2-6(12)10(16-17)8(4)14/h1-2,13-15,17H/b13-7-,14-8+,15-9+,16-10-.
What are the key properties of (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine?
(NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine has a molecular weight of 374.06 g/mol, XLogP of 1.00, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3,7-dibromo-1,5,6-triiminonaphthalen-2-ylidene)thiohydroxylamine is sourced from PubChem (CID 145276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).