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

C9H11N5O2S3 — CID 46232315

IUPACN-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H11N5O2S3/c1-9(2,3)11-6-12-13-8(18-6)19-7-10-4-5(17-7)14(15)16/h4H,1-3H3,(H,11,12)
InChIKeySBODJHGWZSDSNQ-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.26
Rot. Bonds4

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

N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46232315) has the molecular formula C9H11N5O2S3 and a molecular weight of 317.42 g/mol. Its IUPAC name is N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46232315
Molecular FormulaC9H11N5O2S3
Molecular Weight317.42 g/mol
Exact Mass317.01
IUPAC NameN-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H11N5O2S3/c1-9(2,3)11-6-12-13-8(18-6)19-7-10-4-5(17-7)14(15)16/h4H,1-3H3,(H,11,12)
InChIKeySBODJHGWZSDSNQ-UHFFFAOYSA-N
XLogP3.26
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 46232315) is N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SBODJHGWZSDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S3/c1-9(2,3)11-6-12-13-8(18-6)19-7-10-4-5(17-7)14(15)16/h4H,1-3H3,(H,11,12).
What are the key properties of N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 317.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).