3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide

C16H14N2O3S2 — CID 90764004

IUPAC3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
SMILESCc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1.O=S=O
InChIInChI=1S/C16H14N2OS.O2S/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12;1-3-2/h2-9H,10H2,1H3,(H,17,20);
InChIKeyKECFTFGIRSUMST-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.75
Rot. Bonds2

About 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide

3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide (PubChem CID 90764004) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
PubChem CID90764004
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
SMILESCc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1.O=S=O
InChIInChI=1S/C16H14N2OS.O2S/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12;1-3-2/h2-9H,10H2,1H3,(H,17,20);
InChIKeyKECFTFGIRSUMST-UHFFFAOYSA-N
XLogP2.75
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
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

3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588843
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 121002039
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4094660
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
3,6-dimethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 18918914
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 61059183

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide?
The IUPAC name of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide (CID 90764004) is 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide.
What is the SMILES notation for 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide?
The canonical SMILES for 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide is Cc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1.O=S=O.
What is the InChIKey of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide?
The InChIKey is KECFTFGIRSUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS.O2S/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12;1-3-2/h2-9H,10H2,1H3,(H,17,20);.
What are the key properties of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide?
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide has a molecular weight of 346.43 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 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide is sourced from PubChem (CID 90764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).