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

C13H8FN5O2S2 — CID 18290214

IUPACN-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)nc1
InChIInChI=1S/C13H8FN5O2S2/c14-8-1-3-9(4-2-8)16-12-17-18-13(23-12)22-11-6-5-10(7-15-11)19(20)21/h1-7H,(H,16,17)
InChIKeyBKVWIHHTRNXSPY-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.88
Rot. Bonds5

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

N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18290214) has the molecular formula C13H8FN5O2S2 and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18290214
Molecular FormulaC13H8FN5O2S2
Molecular Weight349.37 g/mol
Exact Mass349.01
IUPAC NameN-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)nc1
InChIInChI=1S/C13H8FN5O2S2/c14-8-1-3-9(4-2-8)16-12-17-18-13(23-12)22-11-6-5-10(7-15-11)19(20)21/h1-7H,(H,16,17)
InChIKeyBKVWIHHTRNXSPY-UHFFFAOYSA-N
XLogP3.88
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 177199447
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425543
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
4-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzenesulfonamide
CID 52921309
N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 11981572
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425530
2-[(5-nitro-2-pyridinyl)sulfanyl]-4-phenyl-1,3-thiazole
CID 31246665
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18290214) is N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)nc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BKVWIHHTRNXSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O2S2/c14-8-1-3-9(4-2-8)16-12-17-18-13(23-12)22-11-6-5-10(7-15-11)19(20)21/h1-7H,(H,16,17).
What are the key properties of N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 349.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18290214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).