5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine

C8H6N4O3S2 — CID 16796370

IUPAC5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O3S2/c9-7-10-11-8(17-7)16-4-3-5-1-2-6(15-5)12(13)14/h1-4H,(H2,9,10)/b4-3+
InChIKeyKLCVDCKIXNXSSR-ONEGZZNKSA-N
MW270.30 g/mol
LogP2.38
Rot. Bonds4

About 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine

5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 16796370) has the molecular formula C8H6N4O3S2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID16796370
Molecular FormulaC8H6N4O3S2
Molecular Weight270.30 g/mol
Exact Mass269.99
IUPAC Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O3S2/c9-7-10-11-8(17-7)16-4-3-5-1-2-6(15-5)12(13)14/h1-4H,(H2,9,10)/b4-3+
InChIKeyKLCVDCKIXNXSSR-ONEGZZNKSA-N
XLogP2.38
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.38
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

N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16625445
N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796361
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16589418
5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
CID 16581789
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thiophen-2-amine
CID 102309944
5-[2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-amine
CID 86023507
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 16961606
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
12-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 75362276

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 16796370) is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is Nc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KLCVDCKIXNXSSR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H6N4O3S2/c9-7-10-11-8(17-7)16-4-3-5-1-2-6(15-5)12(13)14/h1-4H,(H2,9,10)/b4-3+.
What are the key properties of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 270.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16796370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).