2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one

C10H6N4OS2 — CID 165178436

IUPAC2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2n[nH]c(=S)s2)nc2ccccc12
InChIInChI=1S/C10H6N4OS2/c15-8-5-3-1-2-4-6(5)11-7(12-8)9-13-14-10(16)17-9/h1-4H,(H,14,16)(H,11,12,15)
InChIKeyBEYNHZQGLUJUFE-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.10
Rot. Bonds1

About 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one

2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one (PubChem CID 165178436) has the molecular formula C10H6N4OS2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one
PubChem CID165178436
Molecular FormulaC10H6N4OS2
Molecular Weight262.32 g/mol
Exact Mass262.00
IUPAC Name2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2n[nH]c(=S)s2)nc2ccccc12
InChIInChI=1S/C10H6N4OS2/c15-8-5-3-1-2-4-6(5)11-7(12-8)9-13-14-10(16)17-9/h1-4H,(H,14,16)(H,11,12,15)
InChIKeyBEYNHZQGLUJUFE-UHFFFAOYSA-N
XLogP2.10
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
2-(2-methyl-1,3-thiazol-5-yl)-3H-quinazolin-4-one
CID 168994791
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
CID 135500620
2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one
CID 168552833
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718
2-(3-thiophen-2-ylphenyl)-3H-quinazolin-4-one
CID 168551596
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-(3-pyrimidin-2-ylphenyl)-3H-quinazolin-4-one
CID 168553073
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
CID 3000610

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one (CID 165178436) is 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one is O=c1[nH]c(-c2n[nH]c(=S)s2)nc2ccccc12.
What is the InChIKey of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one?
The InChIKey is BEYNHZQGLUJUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS2/c15-8-5-3-1-2-4-6(5)11-7(12-8)9-13-14-10(16)17-9/h1-4H,(H,14,16)(H,11,12,15).
What are the key properties of 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one?
2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one has a molecular weight of 262.32 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 165178436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).