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

C9H11N5O2S3 — CID 46232316

IUPACN-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H11N5O2S3/c1-2-3-4-10-7-12-13-9(18-7)19-8-11-5-6(17-8)14(15)16/h5H,2-4H2,1H3,(H,10,12)
InChIKeyNQXVXUCPEFGROY-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.27
Rot. Bonds7

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

N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46232316) has the molecular formula C9H11N5O2S3 and a molecular weight of 317.42 g/mol. Its IUPAC name is N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46232316
Molecular FormulaC9H11N5O2S3
Molecular Weight317.42 g/mol
Exact Mass317.01
IUPAC NameN-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C9H11N5O2S3/c1-2-3-4-10-7-12-13-9(18-7)19-8-11-5-6(17-8)14(15)16/h5H,2-4H2,1H3,(H,10,12)
InChIKeyNQXVXUCPEFGROY-UHFFFAOYSA-N
XLogP3.27
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 46232316) is N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NQXVXUCPEFGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S3/c1-2-3-4-10-7-12-13-9(18-7)19-8-11-5-6(17-8)14(15)16/h5H,2-4H2,1H3,(H,10,12).
What are the key properties of N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-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 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).