4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile

C10H7N3OS2 — CID 106951673

IUPAC4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
SMILESCOc1ccc(C#N)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C10H7N3OS2/c1-14-8-3-2-6(5-11)4-7(8)9-12-13-10(15)16-9/h2-4H,1H3,(H,13,15)
InChIKeyPDFFDGRSNOHUFM-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.75
Rot. Bonds2

About 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile

4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile (PubChem CID 106951673) has the molecular formula C10H7N3OS2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
PubChem CID106951673
Molecular FormulaC10H7N3OS2
Molecular Weight249.32 g/mol
Exact Mass249.00
IUPAC Name4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
SMILESCOc1ccc(C#N)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C10H7N3OS2/c1-14-8-3-2-6(5-11)4-7(8)9-12-13-10(15)16-9/h2-4H,1H3,(H,13,15)
InChIKeyPDFFDGRSNOHUFM-UHFFFAOYSA-N
XLogP2.75
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 106518317
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 130588174
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 106950943
3-(2-methoxyphenyl)-1H-indazole-5-carbonitrile
CID 22480039
4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 106951518
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-(5-chloro-2-hydroxyphenyl)-4-methoxybenzonitrile
CID 106951592
3-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-4-methoxybenzonitrile
CID 106951711

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile?
The IUPAC name of 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile (CID 106951673) is 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile.
What is the SMILES notation for 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile?
The canonical SMILES for 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile is COc1ccc(C#N)cc1-c1n[nH]c(=S)s1.
What is the InChIKey of 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile?
The InChIKey is PDFFDGRSNOHUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS2/c1-14-8-3-2-6(5-11)4-7(8)9-12-13-10(15)16-9/h2-4H,1H3,(H,13,15).
What are the key properties of 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile?
4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile has a molecular weight of 249.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile is sourced from PubChem (CID 106951673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).