5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine

C9H7N5O2S — CID 117059660

IUPAC5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(/N=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H7N5O2S/c10-8-12-13-9(17-8)11-5-6-2-1-3-7(4-6)14(15)16/h1-5H,(H2,10,12)/b11-5+
InChIKeyLLLAYOKIDXIYDO-VZUCSPMQSA-N
MW249.26 g/mol
LogP1.78
Rot. Bonds3

About 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine

5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine (PubChem CID 117059660) has the molecular formula C9H7N5O2S and a molecular weight of 249.26 g/mol. Its IUPAC name is 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
PubChem CID117059660
Molecular FormulaC9H7N5O2S
Molecular Weight249.26 g/mol
Exact Mass249.03
IUPAC Name5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(/N=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H7N5O2S/c10-8-12-13-9(17-8)11-5-6-2-1-3-7(4-6)14(15)16/h1-5H,(H2,10,12)/b11-5+
InChIKeyLLLAYOKIDXIYDO-VZUCSPMQSA-N
XLogP1.78
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine
CID 5341214
N-[(3-nitrophenyl)methylideneamino]-N-phenylaniline
CID 2850900
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
CID 25019254

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine (CID 117059660) is 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine is Nc1nnc(/N=C/c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The InChIKey is LLLAYOKIDXIYDO-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H7N5O2S/c10-8-12-13-9(17-8)11-5-6-2-1-3-7(4-6)14(15)16/h1-5H,(H2,10,12)/b11-5+.
What are the key properties of 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine?
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine has a molecular weight of 249.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 117059660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).