3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one

C25H29N3OS — CID 139680259

IUPAC3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)c1ccc(C=CCN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)20-13-11-19(12-14-20)8-7-17-27-23(26-21-15-16-21)30-18-28(24(27)29)22-9-5-4-6-10-22/h4-14,21H,15-18H2,1-3H3/b8-7?,26-23-
InChIKeyJWEPTUDQNMTFOM-WUYXVKLISA-N
MW419.59 g/mol
LogP6.15
Rot. Bonds5

About 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one

3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one (PubChem CID 139680259) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one
PubChem CID139680259
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)c1ccc(C=CCN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1
InChIInChI=1S/C25H29N3OS/c1-25(2,3)20-13-11-19(12-14-20)8-7-17-27-23(26-21-15-16-21)30-18-28(24(27)29)22-9-5-4-6-10-22/h4-14,21H,15-18H2,1-3H3/b8-7?,26-23-
InChIKeyJWEPTUDQNMTFOM-WUYXVKLISA-N
XLogP6.15
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 ≤ 56.15
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

2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680248
1-tert-butyl-4-(3-phenylprop-1-enyl)benzene
CID 71390379
3-methyl-5-phenyl-2-phenylimino-1,3,5-thiadiazinan-4-one
CID 154246141
1-[(E)-3-phenylprop-2-enyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975819
1-phenyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 55919363
2-cyclopropylimino-3-phenyl-1,3-thiazolidin-4-one
CID 59813928
N-tert-butyl-1,3-bis[(E)-3-phenylprop-2-enyl]imidazolidin-2-imine
CID 168820008
3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680251
1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-dimethylpyrrolidin-3-amine
CID 59295698
3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one
CID 15448343
3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one
CID 21314718
1-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N,N-diethylpyrrolidin-3-amine
CID 59295543

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one (CID 139680259) is 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one is CC(C)(C)c1ccc(C=CCN2C(=O)N(c3ccccc3)CS/C2=N\C2CC2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one?
The InChIKey is JWEPTUDQNMTFOM-WUYXVKLISA-N. The full InChI is InChI=1S/C25H29N3OS/c1-25(2,3)20-13-11-19(12-14-20)8-7-17-27-23(26-21-15-16-21)30-18-28(24(27)29)22-9-5-4-6-10-22/h4-14,21H,15-18H2,1-3H3/b8-7?,26-23-.
What are the key properties of 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one?
3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one has a molecular weight of 419.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 139680259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).