2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one

C25H29N3OS — CID 139680248

IUPAC2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)C=Cc1ccc(CN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-27-23(26-21-13-14-21)30-18-28(24(27)29)22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/b16-15?,26-23-
InChIKeyUDRHUMNDGYJBMK-DFHJDWQCSA-N
MW419.59 g/mol
LogP6.40
Rot. Bonds5

About 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one

2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one (PubChem CID 139680248) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one
PubChem CID139680248
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)C=Cc1ccc(CN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-27-23(26-21-13-14-21)30-18-28(24(27)29)22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/b16-15?,26-23-
InChIKeyUDRHUMNDGYJBMK-DFHJDWQCSA-N
XLogP6.40
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680259
3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680251
3-methyl-5-phenyl-2-phenylimino-1,3,5-thiadiazinan-4-one
CID 154246141
2-cyclopropylimino-3-phenyl-1,3-thiazolidin-4-one
CID 59813928
3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one
CID 21314718
(E)-3-[4-(3-benzyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 71811463
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
CID 158437299
3,3-dimethylbut-1-enylbenzene;1,2-xylene
CID 173385889
(2E,5R)-3-benzyl-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 51711026
1-tert-butyl-4-ethenyl-3-phenyl-1,3-diazinan-2-one
CID 11482320
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one (CID 139680248) is 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one is CC(C)(C)C=Cc1ccc(CN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1.
What is the InChIKey of 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one?
The InChIKey is UDRHUMNDGYJBMK-DFHJDWQCSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-27-23(26-21-13-14-21)30-18-28(24(27)29)22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3/b16-15?,26-23-.
What are the key properties of 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one?
2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one has a molecular weight of 419.59 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 139680248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).