3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one

C14H14N4OS2 — CID 17453354

IUPAC3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1ccnc1SCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H14N4OS2/c1-17-7-6-15-14(17)21-9-8-18-12(19)10-4-2-3-5-11(10)16-13(18)20/h2-7H,8-9H2,1H3,(H,16,20)
InChIKeyNKRVBIBVVZPMLN-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 17453354) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID17453354
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1ccnc1SCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H14N4OS2/c1-17-7-6-15-14(17)21-9-8-18-12(19)10-4-2-3-5-11(10)16-13(18)20/h2-7H,8-9H2,1H3,(H,16,20)
InChIKeyNKRVBIBVVZPMLN-UHFFFAOYSA-N
XLogP2.58
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 17453354) is 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one is Cn1ccnc1SCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NKRVBIBVVZPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-17-7-6-15-14(17)21-9-8-18-12(19)10-4-2-3-5-11(10)16-13(18)20/h2-7H,8-9H2,1H3,(H,16,20).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 318.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 17453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).