(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C10H13N3OS2 — CID 98156288

IUPAC(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCc1nnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)s1
InChIInChI=1S/C10H13N3OS2/c1-5-11-12-10(15-5)16-9-7-3-2-6(4-7)8(9)13-14/h6-7,9,14H,2-4H2,1H3/b13-8+/t6-,7+,9+/m0/s1
InChIKeyBXTDDAZSTPNURI-JFGZZOKESA-N
MW255.37 g/mol
LogP2.57
Rot. Bonds2

About (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 98156288) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID98156288
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCc1nnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)s1
InChIInChI=1S/C10H13N3OS2/c1-5-11-12-10(15-5)16-9-7-3-2-6(4-7)8(9)13-14/h6-7,9,14H,2-4H2,1H3/b13-8+/t6-,7+,9+/m0/s1
InChIKeyBXTDDAZSTPNURI-JFGZZOKESA-N
XLogP2.57
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 98156288) is (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is Cc1nnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)s1.
What is the InChIKey of (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is BXTDDAZSTPNURI-JFGZZOKESA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-5-11-12-10(15-5)16-9-7-3-2-6(4-7)8(9)13-14/h6-7,9,14H,2-4H2,1H3/b13-8+/t6-,7+,9+/m0/s1.
What are the key properties of (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 255.37 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3R,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 98156288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).