(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

C13H16FNOS2 — CID 54271371

IUPAC(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccc(F)c2)CCCC[S@@]1=O
InChIInChI=1S/C13H16FNOS2/c1-15-12(17)13(7-2-3-8-18(13)16)10-5-4-6-11(14)9-10/h4-6,9H,2-3,7-8H2,1H3,(H,15,17)/t13-,18-/m0/s1
InChIKeyRKJFOSSRCPLITK-UGSOOPFHSA-N
MW285.41 g/mol
LogP2.50
Rot. Bonds2

About (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide

(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 54271371) has the molecular formula C13H16FNOS2 and a molecular weight of 285.41 g/mol. Its IUPAC name is (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID54271371
Molecular FormulaC13H16FNOS2
Molecular Weight285.41 g/mol
Exact Mass285.07
IUPAC Name(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccc(F)c2)CCCC[S@@]1=O
InChIInChI=1S/C13H16FNOS2/c1-15-12(17)13(7-2-3-8-18(13)16)10-5-4-6-11(14)9-10/h4-6,9H,2-3,7-8H2,1H3,(H,15,17)/t13-,18-/m0/s1
InChIKeyRKJFOSSRCPLITK-UGSOOPFHSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide
CID 45266364
(2R)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266354
(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266363
(2R)-N-methyl-1-oxo-2-phenylthiane-2-carbothioamide
CID 45266370
(2R)-2-(4-chlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266376
benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431
(2R)-N-methyl-1-oxo-2-(4-phenylphenyl)thiane-2-carbothioamide
CID 45266378
2-phenylethyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 145981313
(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
CID 164641567
4-(4-Fluorobenzylsulfinyl)piperidine
CID 53690450
(1S,2S)-N-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]thiane-2-carbothioamide
CID 54493551
2-(2-Fluorophenyl)-2-propylthiomorpholine
CID 67818605

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 54271371) is (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@@]1(c2cccc(F)c2)CCCC[S@@]1=O.
What is the InChIKey of (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is RKJFOSSRCPLITK-UGSOOPFHSA-N. The full InChI is InChI=1S/C13H16FNOS2/c1-15-12(17)13(7-2-3-8-18(13)16)10-5-4-6-11(14)9-10/h4-6,9H,2-3,7-8H2,1H3,(H,15,17)/t13-,18-/m0/s1.
What are the key properties of (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
(1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide has a molecular weight of 285.41 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 54271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).