3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one

C20H20N2OS — CID 95045417

IUPAC3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1(C)CC[C@H](n2c(=S)[nH]c3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C20H20N2OS/c1-20(2)12-11-17(13-7-3-5-9-15(13)20)22-18(23)14-8-4-6-10-16(14)21-19(22)24/h3-10,17H,11-12H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyDWCYLIDGTOSMRN-KRWDZBQOSA-N
MW336.46 g/mol
LogP4.72
Rot. Bonds1

About 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 95045417) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID95045417
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1(C)CC[C@H](n2c(=S)[nH]c3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C20H20N2OS/c1-20(2)12-11-17(13-7-3-5-9-15(13)20)22-18(23)14-8-4-6-10-16(14)21-19(22)24/h3-10,17H,11-12H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyDWCYLIDGTOSMRN-KRWDZBQOSA-N
XLogP4.72
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
CID 113229150
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99605129
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 80523987
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17415768
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-N,4-dimethylpiperidin-4-amine
CID 115304087
3-[1-(3,3-dimethyl-1,2-dihydroinden-1-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 59322916
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one (CID 95045417) is 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one is CC1(C)CC[C@H](n2c(=S)[nH]c3ccccc3c2=O)c2ccccc21.
What is the InChIKey of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DWCYLIDGTOSMRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-20(2)12-11-17(13-7-3-5-9-15(13)20)22-18(23)14-8-4-6-10-16(14)21-19(22)24/h3-10,17H,11-12H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 336.46 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 95045417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).