(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide

C17H19NOS2 — CID 173365830

IUPAC(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2ccc3ccccc3c2)CCCC[S@]1=O
InChIInChI=1S/C17H19NOS2/c1-18-16(20)17(10-4-5-11-21(17)19)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,18,20)/t17-,21+/m0/s1
InChIKeyOJKPLLZCMMCLDL-LAUBAEHRSA-N
MW317.48 g/mol
LogP3.51
Rot. Bonds2

About (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide

(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide (PubChem CID 173365830) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide
PubChem CID173365830
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@@]1(c2ccc3ccccc3c2)CCCC[S@]1=O
InChIInChI=1S/C17H19NOS2/c1-18-16(20)17(10-4-5-11-21(17)19)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,18,20)/t17-,21+/m0/s1
InChIKeyOJKPLLZCMMCLDL-LAUBAEHRSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.51
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 (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide?
The IUPAC name of (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide (CID 173365830) is (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide is CNC(=S)[C@@]1(c2ccc3ccccc3c2)CCCC[S@]1=O.
What is the InChIKey of (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide?
The InChIKey is OJKPLLZCMMCLDL-LAUBAEHRSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-18-16(20)17(10-4-5-11-21(17)19)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,18,20)/t17-,21+/m0/s1.
What are the key properties of (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide?
(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide has a molecular weight of 317.48 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 173365830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).