5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C13H9N5O5S2 — CID 31259202

IUPAC5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(NCc3ccco3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O5S2/c19-17(20)8-3-4-11(10(6-8)18(21)22)24-13-16-15-12(25-13)14-7-9-2-1-5-23-9/h1-6H,7H2,(H,14,15)
InChIKeyKZPMHAZWEXSPFA-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.71
Rot. Bonds7

About 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 31259202) has the molecular formula C13H9N5O5S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID31259202
Molecular FormulaC13H9N5O5S2
Molecular Weight379.38 g/mol
Exact Mass379.00
IUPAC Name5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(NCc3ccco3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O5S2/c19-17(20)8-3-4-11(10(6-8)18(21)22)24-13-16-15-12(25-13)14-7-9-2-1-5-23-9/h1-6H,7H2,(H,14,15)
InChIKeyKZPMHAZWEXSPFA-UHFFFAOYSA-N
XLogP3.71
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027276
N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60604550
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 30011608
2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137024703

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 31259202) is 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(Sc2nnc(NCc3ccco3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KZPMHAZWEXSPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O5S2/c19-17(20)8-3-4-11(10(6-8)18(21)22)24-13-16-15-12(25-13)14-7-9-2-1-5-23-9/h1-6H,7H2,(H,14,15).
What are the key properties of 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 379.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 31259202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).