5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione

C8H7N3O2S2 — CID 3855173

IUPAC5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione
SMILESO=[N+]([O-])c1ccc(C2NNC(=S)S2)cc1
InChIInChI=1S/C8H7N3O2S2/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(14)15-7/h1-4,7,9H,(H,10,14)
InChIKeyBHLDLMHHOBEPIL-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.72
Rot. Bonds2

About 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione

5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione (PubChem CID 3855173) has the molecular formula C8H7N3O2S2 and a molecular weight of 241.30 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione
PubChem CID3855173
Molecular FormulaC8H7N3O2S2
Molecular Weight241.30 g/mol
Exact Mass241.00
IUPAC Name5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione
SMILESO=[N+]([O-])c1ccc(C2NNC(=S)S2)cc1
InChIInChI=1S/C8H7N3O2S2/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(14)15-7/h1-4,7,9H,(H,10,14)
InChIKeyBHLDLMHHOBEPIL-UHFFFAOYSA-N
XLogP1.72
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 78348781
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4-(4-nitrophenyl)-1,4-dihydroimidazol-5-one
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2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562309
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2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
CID 59711141
CID 59711141
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
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4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione?
The IUPAC name of 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione (CID 3855173) is 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione.
What is the SMILES notation for 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione?
The canonical SMILES for 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione is O=[N+]([O-])c1ccc(C2NNC(=S)S2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione?
The InChIKey is BHLDLMHHOBEPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S2/c12-11(13)6-3-1-5(2-4-6)7-9-10-8(14)15-7/h1-4,7,9H,(H,10,14).
What are the key properties of 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione?
5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione has a molecular weight of 241.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione is sourced from PubChem (CID 3855173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).