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

C12H15N5O3S2 — CID 17495846

IUPACN-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H15N5O3S2/c1-2-20-8-4-7-14-11-15-16-12(22-11)21-10-9(17(18)19)5-3-6-13-10/h3,5-6H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyNNWNGOGWVATQJG-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.83
Rot. Bonds9

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

N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17495846) has the molecular formula C12H15N5O3S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID17495846
Molecular FormulaC12H15N5O3S2
Molecular Weight341.42 g/mol
Exact Mass341.06
IUPAC NameN-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H15N5O3S2/c1-2-20-8-4-7-14-11-15-16-12(22-11)21-10-9(17(18)19)5-3-6-13-10/h3,5-6H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyNNWNGOGWVATQJG-UHFFFAOYSA-N
XLogP2.83
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.83
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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Related Compounds

N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4967273
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
CID 31259585
N-[3-(methoxymethoxy)propyl]-3-nitropyridin-2-amine
CID 125423794
N-(3-ethoxypropyl)-7-fluoro-5-nitroquinolin-8-amine
CID 83165001
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2765811
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24623849
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 17495846) is N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is CCOCCCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1.
What is the InChIKey of N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NNWNGOGWVATQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S2/c1-2-20-8-4-7-14-11-15-16-12(22-11)21-10-9(17(18)19)5-3-6-13-10/h3,5-6H,2,4,7-8H2,1H3,(H,14,15).
What are the key properties of N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 341.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17495846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).