5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C13H11F3N4O4S2 — CID 48915285

IUPAC5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(NCC(F)(F)F)s3)c1)OCOC2
InChIInChI=1S/C13H11F3N4O4S2/c14-13(15,16)5-17-11-18-19-12(26-11)25-4-8-2-9(20(21)22)1-7-3-23-6-24-10(7)8/h1-2H,3-6H2,(H,17,18)
InChIKeyNNZFKSXDCVCSCA-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.58
Rot. Bonds6

About 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 48915285) has the molecular formula C13H11F3N4O4S2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID48915285
Molecular FormulaC13H11F3N4O4S2
Molecular Weight408.38 g/mol
Exact Mass408.02
IUPAC Name5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(NCC(F)(F)F)s3)c1)OCOC2
InChIInChI=1S/C13H11F3N4O4S2/c14-13(15,16)5-17-11-18-19-12(26-11)25-4-8-2-9(20(21)22)1-7-3-23-6-24-10(7)8/h1-2H,3-6H2,(H,17,18)
InChIKeyNNZFKSXDCVCSCA-UHFFFAOYSA-N
XLogP3.58
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2419121
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 2553347
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
CID 5168362
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 27065007
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
CID 18776449
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553

Frequently Asked Questions

What is the IUPAC name of 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 48915285) is 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cc2c(c(CSc3nnc(NCC(F)(F)F)s3)c1)OCOC2.
What is the InChIKey of 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NNZFKSXDCVCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4S2/c14-13(15,16)5-17-11-18-19-12(26-11)25-4-8-2-9(20(21)22)1-7-3-23-6-24-10(7)8/h1-2H,3-6H2,(H,17,18).
What are the key properties of 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 408.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 48915285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).