butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

C20H28N2O2S — CID 139225001

IUPACbutyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1C1CCCCC1
InChIInChI=1S/C20H28N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h7-8,11-12,15,18H,2-6,9-10,13-14H2,1H3,(H,21,25)
InChIKeyKDAWNUWWLYYNIX-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.81
Rot. Bonds6

About butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (PubChem CID 139225001) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
PubChem CID139225001
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Namebutyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1C1CCCCC1
InChIInChI=1S/C20H28N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h7-8,11-12,15,18H,2-6,9-10,13-14H2,1H3,(H,21,25)
InChIKeyKDAWNUWWLYYNIX-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate 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

Methyl (4-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2960213
Ethyl 1-[(2,4-dimethylanilino)carbothioyl]-3-piperidinecarboxylate
CID 3839820
methyl 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]acetate
CID 25112354
Methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971402
4-Methoxycarbonylmethyl-2-(1-piperidinyl)-3-phenyl-3,4-dihydroquinazoline
CID 15262444
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999
Methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
CID 139225006
Butyl 2-(6-fluoro-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225008
Butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225013
ethyl 2-(2-phenylethyl)-3,4-dihydro-1H-quinazoline-2-carboxylate
CID 60064721
ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 102339074

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The IUPAC name of butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (CID 139225001) is butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.
What is the SMILES notation for butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The canonical SMILES for butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is CCCCOC(=O)CC1c2ccccc2NC(=S)N1C1CCCCC1.
What is the InChIKey of butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The InChIKey is KDAWNUWWLYYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h7-8,11-12,15,18H,2-6,9-10,13-14H2,1H3,(H,21,25).
What are the key properties of butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate has a molecular weight of 360.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is sourced from PubChem (CID 139225001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).