(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone

C18H16N2O2S — CID 42598248

IUPAC(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)C1=S
InChIInChI=1S/C18H16N2O2S/c21-16(14-8-3-1-4-9-14)19-12-7-13-20(18(19)23)17(22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyQVKFBOWAJDLJMT-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.96
Rot. Bonds2

About (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone

(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone (PubChem CID 42598248) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone
PubChem CID42598248
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)C1=S
InChIInChI=1S/C18H16N2O2S/c21-16(14-8-3-1-4-9-14)19-12-7-13-20(18(19)23)17(22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyQVKFBOWAJDLJMT-UHFFFAOYSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
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 (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone?
The IUPAC name of (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone (CID 42598248) is (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone.
What is the SMILES notation for (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone?
The canonical SMILES for (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)C1=S.
What is the InChIKey of (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone?
The InChIKey is QVKFBOWAJDLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-16(14-8-3-1-4-9-14)19-12-7-13-20(18(19)23)17(22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone?
(3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone has a molecular weight of 324.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-sulfanylidene-1,3-diazinan-1-yl)-phenylmethanone is sourced from PubChem (CID 42598248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).