5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C10H9N3OS2 — CID 3763491

IUPAC5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(C=Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H9N3OS2/c1-14-8-4-2-7(3-5-8)6-11-9-12-13-10(15)16-9/h2-6H,1H3,(H,13,15)
InChIKeyAFEYMDSMUAWPOK-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.96
Rot. Bonds3

About 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3763491) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID3763491
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(C=Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H9N3OS2/c1-14-8-4-2-7(3-5-8)6-11-9-12-13-10(15)16-9/h2-6H,1H3,(H,13,15)
InChIKeyAFEYMDSMUAWPOK-UHFFFAOYSA-N
XLogP2.96
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 3763491) is 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is COc1ccc(C=Nc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is AFEYMDSMUAWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c1-14-8-4-2-7(3-5-8)6-11-9-12-13-10(15)16-9/h2-6H,1H3,(H,13,15).
What are the key properties of 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 251.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3763491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).