(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide

C12H15ClN2OS2 — CID 45266375

IUPAC(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)nc2)CCCCS1=O
InChIInChI=1S/C12H15ClN2OS2/c1-14-11(17)12(6-2-3-7-18(12)16)9-4-5-10(13)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)/t12-,18?/m1/s1
InChIKeyFMZYRFFBXLSNGI-GKOGFXNCSA-N
MW302.85 g/mol
LogP2.41
Rot. Bonds2

About (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide

(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 45266375) has the molecular formula C12H15ClN2OS2 and a molecular weight of 302.85 g/mol. Its IUPAC name is (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID45266375
Molecular FormulaC12H15ClN2OS2
Molecular Weight302.85 g/mol
Exact Mass302.03
IUPAC Name(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2ccc(Cl)nc2)CCCCS1=O
InChIInChI=1S/C12H15ClN2OS2/c1-14-11(17)12(6-2-3-7-18(12)16)9-4-5-10(13)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)/t12-,18?/m1/s1
InChIKeyFMZYRFFBXLSNGI-GKOGFXNCSA-N
XLogP2.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 9571083
CID 9571083
CID 24779784
CID 24779784
CID 9690110
CID 9690110
CID 44288170
CID 44288170
CID 45266380
CID 45266380
CID 45266381
CID 45266381
CID 45266372
CID 45266372
CID 45266379
CID 45266379
CID 10376941
CID 10376941
CID 13043957
CID 13043957
CID 13043963
CID 13043963
CID 13139530
CID 13139530

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 45266375) is (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@]1(c2ccc(Cl)nc2)CCCCS1=O.
What is the InChIKey of (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is FMZYRFFBXLSNGI-GKOGFXNCSA-N. The full InChI is InChI=1S/C12H15ClN2OS2/c1-14-11(17)12(6-2-3-7-18(12)16)9-4-5-10(13)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)/t12-,18?/m1/s1.
What are the key properties of (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide?
(2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide has a molecular weight of 302.85 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-3-pyridinyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 45266375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).