3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one

C25H27N3OS — CID 139680251

IUPAC3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)C#Cc1ccc(C/N=C2\SCN(c3ccccc3)C(=O)N2C2CC2)cc1
InChIInChI=1S/C25H27N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-26-23-28(22-13-14-22)24(29)27(18-30-23)21-7-5-4-6-8-21/h4-12,22H,13-14,17-18H2,1-3H3/b26-23-
InChIKeyPNIFECZKEKSLLY-RWEWTDSWSA-N
MW417.58 g/mol
LogP5.74
Rot. Bonds4

About 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one

3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one (PubChem CID 139680251) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one
PubChem CID139680251
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCC(C)(C)C#Cc1ccc(C/N=C2\SCN(c3ccccc3)C(=O)N2C2CC2)cc1
InChIInChI=1S/C25H27N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-26-23-28(22-13-14-22)24(29)27(18-30-23)21-7-5-4-6-8-21/h4-12,22H,13-14,17-18H2,1-3H3/b26-23-
InChIKeyPNIFECZKEKSLLY-RWEWTDSWSA-N
XLogP5.74
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one
CID 139680252
2-cyclopropylimino-3-[[4-(3,3-dimethylbut-1-enyl)phenyl]methyl]-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680248
3-cyclopropyl-1-phenylimidazolidine-2,4-dione
CID 62700804
3-methyl-5-phenyl-2-phenylimino-1,3,5-thiadiazinan-4-one
CID 154246141
3-[3-(4-tert-butylphenyl)prop-2-enyl]-2-cyclopropylimino-5-phenyl-1,3,5-thiadiazinan-4-one
CID 139680259
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
2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
CID 101473928
3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
CID 70019862
1-tert-butyl-4-ethenyl-3-phenyl-1,3-diazinan-2-one
CID 11482320
1-cyclohexyl-5-ethyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 13968
3-(4,4-dimethylpent-2-ynylsulfanyl)prop-1-ynylbenzene
CID 11287974

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one (CID 139680251) is 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one is CC(C)(C)C#Cc1ccc(C/N=C2\SCN(c3ccccc3)C(=O)N2C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one?
The InChIKey is PNIFECZKEKSLLY-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-25(2,3)16-15-19-9-11-20(12-10-19)17-26-23-28(22-13-14-22)24(29)27(18-30-23)21-7-5-4-6-8-21/h4-12,22H,13-14,17-18H2,1-3H3/b26-23-.
What are the key properties of 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one?
3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one has a molecular weight of 417.58 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methylimino]-5-phenyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 139680251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).