2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide

C26H27NOS — CID 15246926

IUPAC2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide
SMILESCN(C(=O)C1(C(C)(C)C)SC1(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NOS/c1-24(2,3)26(23(28)27(4)22-18-12-7-13-19-22)25(29-26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5-19H,1-4H3
InChIKeySTEBWHQPMLSKBZ-UHFFFAOYSA-N
MW401.58 g/mol
LogP6.12
Rot. Bonds4

About 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide

2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide (PubChem CID 15246926) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide
PubChem CID15246926
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide
SMILESCN(C(=O)C1(C(C)(C)C)SC1(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NOS/c1-24(2,3)26(23(28)27(4)22-18-12-7-13-19-22)25(29-26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5-19H,1-4H3
InChIKeySTEBWHQPMLSKBZ-UHFFFAOYSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide?
The IUPAC name of 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide (CID 15246926) is 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide?
The canonical SMILES for 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide is CN(C(=O)C1(C(C)(C)C)SC1(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide?
The InChIKey is STEBWHQPMLSKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOS/c1-24(2,3)26(23(28)27(4)22-18-12-7-13-19-22)25(29-26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5-19H,1-4H3.
What are the key properties of 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide?
2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-N,3,3-triphenylthiirane-2-carboxamide is sourced from PubChem (CID 15246926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).