N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide

C11H14N2OS2 — CID 13043967

IUPACN-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)OCCCS1
InChIInChI=1S/C11H14N2OS2/c1-12-10(15)11(14-7-4-8-16-11)9-5-2-3-6-13-9/h2-3,5-6H,4,7-8H2,1H3,(H,12,15)
InChIKeyMKUKLTIVRZHGCX-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.93
Rot. Bonds2

About N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide

N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide (PubChem CID 13043967) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide
PubChem CID13043967
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC NameN-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)OCCCS1
InChIInChI=1S/C11H14N2OS2/c1-12-10(15)11(14-7-4-8-16-11)9-5-2-3-6-13-9/h2-3,5-6H,4,7-8H2,1H3,(H,12,15)
InChIKeyMKUKLTIVRZHGCX-UHFFFAOYSA-N
XLogP1.93
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide?
The IUPAC name of N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide (CID 13043967) is N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide.
What is the SMILES notation for N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide?
The canonical SMILES for N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide is CNC(=S)C1(c2ccccn2)OCCCS1.
What is the InChIKey of N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide?
The InChIKey is MKUKLTIVRZHGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-12-10(15)11(14-7-4-8-16-11)9-5-2-3-6-13-9/h2-3,5-6H,4,7-8H2,1H3,(H,12,15).
What are the key properties of N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide?
N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide has a molecular weight of 254.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-2-yl-1,3-oxathiane-2-carbothioamide is sourced from PubChem (CID 13043967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).