N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

C10H11N5O3S2 — CID 18194883

IUPACN-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C10H11N5O3S2/c1-18-6-5-12-9-13-14-10(20-9)19-8-7(15(16)17)3-2-4-11-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyUXIRWJRXDMZFLJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.05
Rot. Bonds7

About N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18194883) has the molecular formula C10H11N5O3S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18194883
Molecular FormulaC10H11N5O3S2
Molecular Weight313.36 g/mol
Exact Mass313.03
IUPAC NameN-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C10H11N5O3S2/c1-18-6-5-12-9-13-14-10(20-9)19-8-7(15(16)17)3-2-4-11-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyUXIRWJRXDMZFLJ-UHFFFAOYSA-N
XLogP2.05
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18194883) is N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UXIRWJRXDMZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S2/c1-18-6-5-12-9-13-14-10(20-9)19-8-7(15(16)17)3-2-4-11-8/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 313.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).