N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide

C15H18BrF3N2O2S — CID 169088297

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
SMILES[H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O2S/c1-21(14(22)11-6-8-24(20,23)9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13,20H,6-9H2,1H3/t11?,13-,24?/m0/s1
InChIKeyNQPAHHDTLBEAMZ-XTGSGHKZSA-N
MW427.29 g/mol
LogP3.97
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide (PubChem CID 169088297) has the molecular formula C15H18BrF3N2O2S and a molecular weight of 427.29 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
PubChem CID169088297
Molecular FormulaC15H18BrF3N2O2S
Molecular Weight427.29 g/mol
Exact Mass426.02
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
SMILES[H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O2S/c1-21(14(22)11-6-8-24(20,23)9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13,20H,6-9H2,1H3/t11?,13-,24?/m0/s1
InChIKeyNQPAHHDTLBEAMZ-XTGSGHKZSA-N
XLogP3.97
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
CID 176658829
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
CID 170551189
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 163260581
N-[1-(4-bromophenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 163259808
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170576065
N-[1-[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331318
N-[1-(4-bromophenyl)-2-deuterioethyl]-N-methylcyclopropanecarboxamide
CID 175947885
1-(4-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914319
N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 175681827
N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 175476429
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide (CID 169088297) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide is [H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The InChIKey is NQPAHHDTLBEAMZ-XTGSGHKZSA-N. The full InChI is InChI=1S/C15H18BrF3N2O2S/c1-21(14(22)11-6-8-24(20,23)9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13,20H,6-9H2,1H3/t11?,13-,24?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide is sourced from PubChem (CID 169088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).