(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one

C16H12Cl2N2OS — CID 6976998

IUPAC(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1C[C@H](c2ccccc2)N(c2ccc(Cl)cc2Cl)C(=S)N1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-6-7-13(12(18)8-11)20-14(9-15(21)19-16(20)22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1
InChIKeyHNDDERLWLXDIPB-CQSZACIVSA-N
MW351.26 g/mol
LogP4.35
Rot. Bonds2

About (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one

(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 6976998) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID6976998
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1C[C@H](c2ccccc2)N(c2ccc(Cl)cc2Cl)C(=S)N1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-6-7-13(12(18)8-11)20-14(9-15(21)19-16(20)22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1
InChIKeyHNDDERLWLXDIPB-CQSZACIVSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one (CID 6976998) is (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one is O=C1C[C@H](c2ccccc2)N(c2ccc(Cl)cc2Cl)C(=S)N1.
What is the InChIKey of (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is HNDDERLWLXDIPB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-11-6-7-13(12(18)8-11)20-14(9-15(21)19-16(20)22)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1.
What are the key properties of (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one?
(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 6976998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).