2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one

C11H9N5OS2 — CID 135856146

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one
SMILESNc1nnc(C(S)c2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C11H9N5OS2/c12-11-16-15-10(19-11)7(18)8-13-6-4-2-1-3-5(6)9(17)14-8/h1-4,7,18H,(H2,12,16)(H,13,14,17)
InChIKeyNWPWEEODBLTTGM-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.38
Rot. Bonds2

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135856146) has the molecular formula C11H9N5OS2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135856146
Molecular FormulaC11H9N5OS2
Molecular Weight291.36 g/mol
Exact Mass291.02
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one
SMILESNc1nnc(C(S)c2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C11H9N5OS2/c12-11-16-15-10(19-11)7(18)8-13-6-4-2-1-3-5(6)9(17)14-8/h1-4,7,18H,(H2,12,16)(H,13,14,17)
InChIKeyNWPWEEODBLTTGM-UHFFFAOYSA-N
XLogP1.38
TPSA97.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-sulfanylmethyl]-3H-quinazolin-4-one
CID 135856559
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-(1-hydroxy-2-phenylethyl)-3H-quinazolin-4-one
CID 175537868
2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one
CID 135839568
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-amino-3H-quinazolin-4-one;methanedithioic acid
CID 175778802
2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one
CID 135404229
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1R)-1-phenylethyl]azanium
CID 135612855
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1S)-1-phenylethyl]azanium
CID 135612853
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one (CID 135856146) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one is Nc1nnc(C(S)c2nc3ccccc3c(=O)[nH]2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is NWPWEEODBLTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS2/c12-11-16-15-10(19-11)7(18)8-13-6-4-2-1-3-5(6)9(17)14-8/h1-4,7,18H,(H2,12,16)(H,13,14,17).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 291.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135856146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).