N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine

C8H12N2S — CID 126727062

IUPACN-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine
SMILES[H]/N=C1\C(C)=CC=C(C)C1NS
InChIInChI=1S/C8H12N2S/c1-5-3-4-6(2)8(10-11)7(5)9/h3-4,8-11H,1-2H3/b9-7+
InChIKeyHOBSACIANGKSIZ-VQHVLOKHSA-N
MW168.26 g/mol
LogP1.72
Rot. Bonds1

About N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine

N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine (PubChem CID 126727062) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine.

Molecular Properties

Compound NameN-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine
PubChem CID126727062
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC NameN-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine
SMILES[H]/N=C1\C(C)=CC=C(C)C1NS
InChIInChI=1S/C8H12N2S/c1-5-3-4-6(2)8(10-11)7(5)9/h3-4,8-11H,1-2H3/b9-7+
InChIKeyHOBSACIANGKSIZ-VQHVLOKHSA-N
XLogP1.72
TPSA35.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine?
The IUPAC name of N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine (CID 126727062) is N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine.
What is the SMILES notation for N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine?
The canonical SMILES for N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine is [H]/N=C1\C(C)=CC=C(C)C1NS.
What is the InChIKey of N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine?
The InChIKey is HOBSACIANGKSIZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-3-4-6(2)8(10-11)7(5)9/h3-4,8-11H,1-2H3/b9-7+.
What are the key properties of N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine?
N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine has a molecular weight of 168.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-imino-2,5-dimethylcyclohexa-2,4-dien-1-yl)thiohydroxylamine is sourced from PubChem (CID 126727062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).