N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine

C14H8N6O6S2 — CID 11981572

IUPACN-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Sc2nnc(Nc3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N6O6S2/c21-18(22)9-6-10(19(23)24)12(11(7-9)20(25)26)27-14-17-16-13(28-14)15-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyLCLBAWGVMYATTD-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.16
Rot. Bonds7

About N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine

N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 11981572) has the molecular formula C14H8N6O6S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID11981572
Molecular FormulaC14H8N6O6S2
Molecular Weight420.39 g/mol
Exact Mass419.99
IUPAC NameN-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Sc2nnc(Nc3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N6O6S2/c21-18(22)9-6-10(19(23)24)12(11(7-9)20(25)26)27-14-17-16-13(28-14)15-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyLCLBAWGVMYATTD-UHFFFAOYSA-N
XLogP4.16
TPSA167.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine (CID 11981572) is N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Sc2nnc(Nc3ccccc3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LCLBAWGVMYATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O6S2/c21-18(22)9-6-10(19(23)24)12(11(7-9)20(25)26)27-14-17-16-13(28-14)15-8-4-2-1-3-5-8/h1-7H,(H,15,16).
What are the key properties of N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine?
N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 420.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11981572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).