6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide

C12H17N3OS — CID 82727928

IUPAC6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCOC2C)n1
InChIInChI=1S/C12H17N3OS/c1-7-3-4-9(11(13)17)12(14-7)15-10-5-6-16-8(10)2/h3-4,8,10H,5-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyBNGCVXVIDPPIPO-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.61
Rot. Bonds3

About 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide

6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide (PubChem CID 82727928) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
PubChem CID82727928
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCOC2C)n1
InChIInChI=1S/C12H17N3OS/c1-7-3-4-9(11(13)17)12(14-7)15-10-5-6-16-8(10)2/h3-4,8,10H,5-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyBNGCVXVIDPPIPO-UHFFFAOYSA-N
XLogP1.61
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide (CID 82727928) is 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(NC2CCOC2C)n1.
What is the InChIKey of 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide?
The InChIKey is BNGCVXVIDPPIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-7-3-4-9(11(13)17)12(14-7)15-10-5-6-16-8(10)2/h3-4,8,10H,5-6H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide?
6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 82727928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).