(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one

C25H25N3OS — CID 2328346

IUPAC(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)[C@]1(c2ccccc2)NC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C25H25N3OS/c1-24(2,3)25(19-13-7-4-8-14-19)27-22(29)28(21-17-11-6-12-18-21)23(30-25)26-20-15-9-5-10-16-20/h4-18H,1-3H3,(H,27,29)/b26-23-/t25-/m1/s1
InChIKeyPOISUUDKLNMBFV-SPICPHANSA-N
MW415.56 g/mol
LogP6.54
Rot. Bonds3

About (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one

(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one (PubChem CID 2328346) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one
PubChem CID2328346
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)[C@]1(c2ccccc2)NC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C25H25N3OS/c1-24(2,3)25(19-13-7-4-8-14-19)27-22(29)28(21-17-11-6-12-18-21)23(30-25)26-20-15-9-5-10-16-20/h4-18H,1-3H3,(H,27,29)/b26-23-/t25-/m1/s1
InChIKeyPOISUUDKLNMBFV-SPICPHANSA-N
XLogP6.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2323734
(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2323733
3,5,5-triphenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 10526162
6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 4226471
6-(2-diethoxyphosphorylpropan-2-ylimino)-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 3613071
5-[(2-methylphenyl)methyl]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4545472
N-methyl-2-[(5R)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 1384539
(2R)-5-(4-bromophenyl)-6-methylidene-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2301713
2-[(5S)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 1243248
(6R)-6-(4-methylphenyl)-3-phenyl-2-phenylimino-1,3-thiazinan-4-one
CID 27506150
5-methyl-3-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 79801017
4-[(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 166643267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one (CID 2328346) is (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one is CC(C)(C)[C@]1(c2ccccc2)NC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1.
What is the InChIKey of (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one?
The InChIKey is POISUUDKLNMBFV-SPICPHANSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-24(2,3)25(19-13-7-4-8-14-19)27-22(29)28(21-17-11-6-12-18-21)23(30-25)26-20-15-9-5-10-16-20/h4-18H,1-3H3,(H,27,29)/b26-23-/t25-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one?
(2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one has a molecular weight of 415.56 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2,5-diphenyl-6-phenylimino-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2328346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).