(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

C20H21FN2OS — CID 7943743

IUPAC(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2OS/c1-14(2)17-9-3-4-10-18(17)22-20-23(11-6-12-25-20)19(24)15-7-5-8-16(21)13-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3/b22-20-
InChIKeyMRJJVNQWHSTJNK-XDOYNYLZSA-N
MW356.47 g/mol
LogP5.22
Rot. Bonds3

About (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 7943743) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID7943743
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2OS/c1-14(2)17-9-3-4-10-18(17)22-20-23(11-6-12-25-20)19(24)15-7-5-8-16(21)13-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3/b22-20-
InChIKeyMRJJVNQWHSTJNK-XDOYNYLZSA-N
XLogP5.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 7943743) is (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is MRJJVNQWHSTJNK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-14(2)17-9-3-4-10-18(17)22-20-23(11-6-12-25-20)19(24)15-7-5-8-16(21)13-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3/b22-20-.
What are the key properties of (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
(3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 7943743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).