N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine

C14H14N2S2 — CID 87475521

IUPACN-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
SMILESSN=C1CC=CC=C1C=CC1=CC=CCC1=NS
InChIInChI=1S/C14H14N2S2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-18/h1-6,9-10,17-18H,7-8H2
InChIKeyNBKVTGBFLUYROT-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.89
Rot. Bonds2

About N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine

N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine (PubChem CID 87475521) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
PubChem CID87475521
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC NameN-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
SMILESSN=C1CC=CC=C1C=CC1=CC=CCC1=NS
InChIInChI=1S/C14H14N2S2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-18/h1-6,9-10,17-18H,7-8H2
InChIKeyNBKVTGBFLUYROT-UHFFFAOYSA-N
XLogP3.89
TPSA24.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The IUPAC name of N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine (CID 87475521) is N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine.
What is the SMILES notation for N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The canonical SMILES for N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine is SN=C1CC=CC=C1C=CC1=CC=CCC1=NS.
What is the InChIKey of N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The InChIKey is NBKVTGBFLUYROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-18/h1-6,9-10,17-18H,7-8H2.
What are the key properties of N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine has a molecular weight of 274.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-sulfanyliminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine is sourced from PubChem (CID 87475521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).