3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane

C18H20ClN3OS — CID 143461941

IUPAC3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane
SMILESCC.Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1
InChIInChI=1S/C16H14ClN3OS.C2H6/c17-13-6-4-12(5-7-13)15-10-22-16(21)20(19-15)9-11-2-1-3-14(18)8-11;1-2/h1-8H,9-10,18H2;1-2H3
InChIKeyIUGPOESYWUAEPH-UHFFFAOYSA-N
MW361.90 g/mol
LogP5.02
Rot. Bonds3

About 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane

3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane (PubChem CID 143461941) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane
PubChem CID143461941
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane
SMILESCC.Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1
InChIInChI=1S/C16H14ClN3OS.C2H6/c17-13-6-4-12(5-7-13)15-10-22-16(21)20(19-15)9-11-2-1-3-14(18)8-11;1-2/h1-8H,9-10,18H2;1-2H3
InChIKeyIUGPOESYWUAEPH-UHFFFAOYSA-N
XLogP5.02
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane?
The IUPAC name of 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane (CID 143461941) is 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane is CC.Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane?
The InChIKey is IUGPOESYWUAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS.C2H6/c17-13-6-4-12(5-7-13)15-10-22-16(21)20(19-15)9-11-2-1-3-14(18)8-11;1-2/h1-8H,9-10,18H2;1-2H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane?
3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane has a molecular weight of 361.90 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one;ethane is sourced from PubChem (CID 143461941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).