N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide

C16H19N3O2S — CID 78326881

IUPACN-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESO=C(CN1C(=O)C2C=CC=CC2=NC1=S)NC1CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(17-11-6-2-1-3-7-11)10-19-15(21)12-8-4-5-9-13(12)18-16(19)22/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,17,20)
InChIKeyQCWRDECSCFQAHD-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.75
Rot. Bonds3

About N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide

N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (PubChem CID 78326881) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
PubChem CID78326881
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESO=C(CN1C(=O)C2C=CC=CC2=NC1=S)NC1CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(17-11-6-2-1-3-7-11)10-19-15(21)12-8-4-5-9-13(12)18-16(19)22/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,17,20)
InChIKeyQCWRDECSCFQAHD-UHFFFAOYSA-N
XLogP1.75
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (CID 78326881) is N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is O=C(CN1C(=O)C2C=CC=CC2=NC1=S)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The InChIKey is QCWRDECSCFQAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(17-11-6-2-1-3-7-11)10-19-15(21)12-8-4-5-9-13(12)18-16(19)22/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,17,20).
What are the key properties of N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide has a molecular weight of 317.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is sourced from PubChem (CID 78326881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).