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

C12H14N4O3S2 — CID 16796361

IUPACN-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H14N4O3S2/c1-2-3-7-13-11-14-15-12(21-11)20-8-6-9-4-5-10(19-9)16(17)18/h4-6,8H,2-3,7H2,1H3,(H,13,14)/b8-6+
InChIKeyXTFCKSRPYZIIKY-SOFGYWHQSA-N
MW326.40 g/mol
LogP4.01
Rot. Bonds8

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

N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 16796361) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID16796361
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC NameN-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H14N4O3S2/c1-2-3-7-13-11-14-15-12(21-11)20-8-6-9-4-5-10(19-9)16(17)18/h4-6,8H,2-3,7H2,1H3,(H,13,14)/b8-6+
InChIKeyXTFCKSRPYZIIKY-SOFGYWHQSA-N
XLogP4.01
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16589418
N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16625445
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796370
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
CID 103092876
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 16961606
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
CID 16961593
4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
CID 16797383
N,N-diethyl-3-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 16961600
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 16796361) is N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(S/C=C/c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XTFCKSRPYZIIKY-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-2-3-7-13-11-14-15-12(21-11)20-8-6-9-4-5-10(19-9)16(17)18/h4-6,8H,2-3,7H2,1H3,(H,13,14)/b8-6+.
What are the key properties of N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 326.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16796361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).