N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

C15H17BrF3NOS — CID 163259881

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyNUHBNQSDKUQOTK-ZDUSSCGKSA-N
MW396.27 g/mol
LogP4.65
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 163259881) has the molecular formula C15H17BrF3NOS and a molecular weight of 396.27 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID163259881
Molecular FormulaC15H17BrF3NOS
Molecular Weight396.27 g/mol
Exact Mass395.02
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyNUHBNQSDKUQOTK-ZDUSSCGKSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (CID 163259881) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is CN(C(=O)C1CCSCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is NUHBNQSDKUQOTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 396.27 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 163259881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).