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

C16H14ClN3OS — CID 66636570

IUPAC3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one
SMILESNc1ccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)cc1
InChIInChI=1S/C16H14ClN3OS/c17-13-5-3-12(4-6-13)15-10-22-16(21)20(19-15)9-11-1-7-14(18)8-2-11/h1-8H,9-10,18H2
InChIKeyKWLQMBOCECSWHY-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.00
Rot. Bonds3

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

3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one (PubChem CID 66636570) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one
PubChem CID66636570
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one
SMILESNc1ccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)cc1
InChIInChI=1S/C16H14ClN3OS/c17-13-5-3-12(4-6-13)15-10-22-16(21)20(19-15)9-11-1-7-14(18)8-2-11/h1-8H,9-10,18H2
InChIKeyKWLQMBOCECSWHY-UHFFFAOYSA-N
XLogP4.00
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one (CID 66636570) is 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one is Nc1ccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one?
The InChIKey is KWLQMBOCECSWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-13-5-3-12(4-6-13)15-10-22-16(21)20(19-15)9-11-1-7-14(18)8-2-11/h1-8H,9-10,18H2.
What are the key properties of 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one?
3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one has a molecular weight of 331.83 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 66636570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).