(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine

C10H16N4OS2 — CID 40549322

IUPAC(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
SMILESNc1nnc(S[C@H]2CCCCCC/C2=N\O)s1
InChIInChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-8-6-4-2-1-3-5-7(8)14-15/h8,15H,1-6H2,(H2,11,12)/b14-7+/t8-/m0/s1
InChIKeySSKHKBGEKZHAPB-QZNXTOQNSA-N
MW272.40 g/mol
LogP2.77
Rot. Bonds2

About (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine

(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine (PubChem CID 40549322) has the molecular formula C10H16N4OS2 and a molecular weight of 272.40 g/mol. Its IUPAC name is (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
PubChem CID40549322
Molecular FormulaC10H16N4OS2
Molecular Weight272.40 g/mol
Exact Mass272.08
IUPAC Name(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
SMILESNc1nnc(S[C@H]2CCCCCC/C2=N\O)s1
InChIInChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-8-6-4-2-1-3-5-7(8)14-15/h8,15H,1-6H2,(H2,11,12)/b14-7+/t8-/m0/s1
InChIKeySSKHKBGEKZHAPB-QZNXTOQNSA-N
XLogP2.77
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
CID 98156149
trans-(1R,2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptan-1-ol
CID 176892176
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-ol
CID 60714662
trans-(1R,2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-ol
CID 93317597
N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine
CID 4125591
(NE)-N-[(2R)-2-phenylsulfanylcycloheptylidene]hydroxylamine
CID 177450432
(NE)-N-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylcyclooctylidene]hydroxylamine
CID 98156144
(NZ)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 18530213
(NZ)-N-[(1S,3S,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 98152194
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopentylpyrrolidine-2,5-dione
CID 43638454
(NE)-N-[2-(1H-benzimidazol-2-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 6264734
(NZ)-N-[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 40543877

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine (CID 40549322) is (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine is Nc1nnc(S[C@H]2CCCCCC/C2=N\O)s1.
What is the InChIKey of (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The InChIKey is SSKHKBGEKZHAPB-QZNXTOQNSA-N. The full InChI is InChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-8-6-4-2-1-3-5-7(8)14-15/h8,15H,1-6H2,(H2,11,12)/b14-7+/t8-/m0/s1.
What are the key properties of (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
(NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine has a molecular weight of 272.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine is sourced from PubChem (CID 40549322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).