N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C15H19N3O2S — CID 37250315

IUPACN,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C15H19N3O2S/c1-4-17(5-2)13(19)10-7-8-11-12(9-10)16-15(21)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,21)
InChIKeyDMWOEZFZNCQUFM-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.56
Rot. Bonds4

About N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 37250315) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID37250315
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C15H19N3O2S/c1-4-17(5-2)13(19)10-7-8-11-12(9-10)16-15(21)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,21)
InChIKeyDMWOEZFZNCQUFM-UHFFFAOYSA-N
XLogP2.56
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 37250315) is N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1.
What is the InChIKey of N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DMWOEZFZNCQUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-17(5-2)13(19)10-7-8-11-12(9-10)16-15(21)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,21).
What are the key properties of N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 37250315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).