S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine

C9H16N2S — CID 143615674

IUPACS-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESCNCCC1=CC=C(SN)CC1
InChIInChI=1S/C9H16N2S/c1-11-7-6-8-2-4-9(12-10)5-3-8/h2,4,11H,3,5-7,10H2,1H3
InChIKeyRFHYEZHRCJBEKU-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.81
Rot. Bonds4

About S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine

S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine (PubChem CID 143615674) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
PubChem CID143615674
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC NameS-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESCNCCC1=CC=C(SN)CC1
InChIInChI=1S/C9H16N2S/c1-11-7-6-8-2-4-9(12-10)5-3-8/h2,4,11H,3,5-7,10H2,1H3
InChIKeyRFHYEZHRCJBEKU-UHFFFAOYSA-N
XLogP1.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The IUPAC name of S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine (CID 143615674) is S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine.
What is the SMILES notation for S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The canonical SMILES for S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine is CNCCC1=CC=C(SN)CC1.
What is the InChIKey of S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The InChIKey is RFHYEZHRCJBEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-11-7-6-8-2-4-9(12-10)5-3-8/h2,4,11H,3,5-7,10H2,1H3.
What are the key properties of S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine has a molecular weight of 184.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine is sourced from PubChem (CID 143615674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).