(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one

C20H21N3OS2 — CID 142264256

IUPAC(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one
SMILES[H]/N=C1\S/C(=C\Sc2ccccc2N(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-22(2)17-10-6-7-11-18(17)25-14-16-12-19(24)23(20(21)26-16)13-15-8-4-3-5-9-15/h3-11,14,21H,12-13H2,1-2H3/b16-14-,21-20-
InChIKeyURMCAMTZDQLFTI-AKMCNLDWSA-N
MW383.54 g/mol
LogP4.79
Rot. Bonds5

About (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one

(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one (PubChem CID 142264256) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one.

Molecular Properties

Compound Name(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one
PubChem CID142264256
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one
SMILES[H]/N=C1\S/C(=C\Sc2ccccc2N(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-22(2)17-10-6-7-11-18(17)25-14-16-12-19(24)23(20(21)26-16)13-15-8-4-3-5-9-15/h3-11,14,21H,12-13H2,1-2H3/b16-14-,21-20-
InChIKeyURMCAMTZDQLFTI-AKMCNLDWSA-N
XLogP4.79
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one?
The IUPAC name of (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one (CID 142264256) is (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one.
What is the SMILES notation for (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one?
The canonical SMILES for (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one is [H]/N=C1\S/C(=C\Sc2ccccc2N(C)C)CC(=O)N1Cc1ccccc1.
What is the InChIKey of (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one?
The InChIKey is URMCAMTZDQLFTI-AKMCNLDWSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-22(2)17-10-6-7-11-18(17)25-14-16-12-19(24)23(20(21)26-16)13-15-8-4-3-5-9-15/h3-11,14,21H,12-13H2,1-2H3/b16-14-,21-20-.
What are the key properties of (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one?
(6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one has a molecular weight of 383.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-benzyl-6-[[2-(dimethylamino)phenyl]sulfanylmethylidene]-2-imino-1,3-thiazinan-4-one is sourced from PubChem (CID 142264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).