(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide

C14H16F3NOS2 — CID 54493551

IUPAC(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccc(C(F)(F)F)c2)CCCC[S@@]1=O
InChIInChI=1S/C14H16F3NOS2/c1-18-12(20)13(7-2-3-8-21(13)19)10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,20)/t13-,21-/m0/s1
InChIKeyXXMACUXNJJOAFH-ZSEKCTLFSA-N
MW335.42 g/mol
LogP3.38
Rot. Bonds2

About (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide

(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide (PubChem CID 54493551) has the molecular formula C14H16F3NOS2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide.

Molecular Properties

Compound Name(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide
PubChem CID54493551
Molecular FormulaC14H16F3NOS2
Molecular Weight335.42 g/mol
Exact Mass335.06
IUPAC Name(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccc(C(F)(F)F)c2)CCCC[S@@]1=O
InChIInChI=1S/C14H16F3NOS2/c1-18-12(20)13(7-2-3-8-21(13)19)10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,20)/t13-,21-/m0/s1
InChIKeyXXMACUXNJJOAFH-ZSEKCTLFSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide?
The IUPAC name of (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide (CID 54493551) is (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide.
What is the SMILES notation for (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide?
The canonical SMILES for (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide is CNC(=S)[C@@]1(c2cccc(C(F)(F)F)c2)CCCC[S@@]1=O.
What is the InChIKey of (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide?
The InChIKey is XXMACUXNJJOAFH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C14H16F3NOS2/c1-18-12(20)13(7-2-3-8-21(13)19)10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,20)/t13-,21-/m0/s1.
What are the key properties of (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide?
(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide has a molecular weight of 335.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide is sourced from PubChem (CID 54493551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).