5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine

C8H9N5O2S3 — CID 46232267

IUPAC5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H9N5O2S3/c1-2-3-9-6-11-12-8(17-6)18-7-10-4-5(16-7)13(14)15/h4H,2-3H2,1H3,(H,9,11)
InChIKeyQEQSYHIYQPZYMF-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.88
Rot. Bonds6

About 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 46232267) has the molecular formula C8H9N5O2S3 and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID46232267
Molecular FormulaC8H9N5O2S3
Molecular Weight303.39 g/mol
Exact Mass302.99
IUPAC Name5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H9N5O2S3/c1-2-3-9-6-11-12-8(17-6)18-7-10-4-5(16-7)13(14)15/h4H,2-3H2,1H3,(H,9,11)
InChIKeyQEQSYHIYQPZYMF-UHFFFAOYSA-N
XLogP2.88
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

5-((5-Nitro-1,3-thiazol-2-yl)sulfanyl)-1,3,4-thiadiazol-2-amine
CID 11837140
N-(2-Methoxyethyl)-5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 46232269
N-sec-Butyl-5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 46232312
N-Ethyl-5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 46232313
N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 46232315
N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 46232316
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
5-[(5-Nitro-1,3-thiazol-2-yl)sulfinyl]-1,3,4-thiadiazol-2-amine
CID 170455819
5-Nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707778
2-(2-Butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
CID 18708045
2-[(4-Butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
CID 18708082
2-(1-Butyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
CID 18708815

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 46232267) is 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QEQSYHIYQPZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S3/c1-2-3-9-6-11-12-8(17-6)18-7-10-4-5(16-7)13(14)15/h4H,2-3H2,1H3,(H,9,11).
What are the key properties of 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 303.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).