7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione

C17H14N2O2S — CID 3577201

IUPAC7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione
SMILESC=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3
InChIInChI=1S/C17H14N2O2S/c1-11-13-7-15-16(21-10-20-15)8-14(13)18-17(22)19(11)9-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,18,22)
InChIKeyTYWJRVSGRQNHTN-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.60
Rot. Bonds2

About 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione

7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione (PubChem CID 3577201) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione.

Molecular Properties

Compound Name7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione
PubChem CID3577201
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione
SMILESC=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3
InChIInChI=1S/C17H14N2O2S/c1-11-13-7-15-16(21-10-20-15)8-14(13)18-17(22)19(11)9-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,18,22)
InChIKeyTYWJRVSGRQNHTN-UHFFFAOYSA-N
XLogP3.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione 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

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
CID 6918243
3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176027
3-(1,3-benzodioxol-5-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 866361
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
CID 3677186
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea
CID 686451
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
N-1,3-benzodioxol-5-yl-N'-(1-benzyl-4-piperidinyl)urea
CID 2211100
1-(3-Diethylamino-propyl)-3-(3-dimethylamino-propyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3176073
1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea
CID 9982077

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The IUPAC name of 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione (CID 3577201) is 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione.
What is the SMILES notation for 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The canonical SMILES for 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione is C=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3.
What is the InChIKey of 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
The InChIKey is TYWJRVSGRQNHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-13-7-15-16(21-10-20-15)8-14(13)18-17(22)19(11)9-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,18,22).
What are the key properties of 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione?
7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione has a molecular weight of 310.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-methylidene-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione is sourced from PubChem (CID 3577201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).