5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione

C9H9N3S2 — CID 66861469

IUPAC5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCNc1ccccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H9N3S2/c1-10-7-5-3-2-4-6(7)8-11-12-9(13)14-8/h2-5,10H,1H3,(H,12,13)
InChIKeyLHYKGMUOIGCOTG-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.91
Rot. Bonds2

About 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 66861469) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID66861469
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCNc1ccccc1-c1n[nH]c(=S)s1
InChIInChI=1S/C9H9N3S2/c1-10-7-5-3-2-4-6(7)8-11-12-9(13)14-8/h2-5,10H,1H3,(H,12,13)
InChIKeyLHYKGMUOIGCOTG-UHFFFAOYSA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione (CID 66861469) is 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione is CNc1ccccc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is LHYKGMUOIGCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-10-7-5-3-2-4-6(7)8-11-12-9(13)14-8/h2-5,10H,1H3,(H,12,13).
What are the key properties of 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 223.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)phenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 66861469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).