6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide

C11H15N3O2S2 — CID 64590243

IUPAC6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
SMILESCC1(Nc2cccc(C(N)=S)n2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-11(5-6-18(15,16)7-11)14-9-4-2-3-8(13-9)10(12)17/h2-4H,5-7H2,1H3,(H2,12,17)(H,13,14)
InChIKeyVQUNSBBRUBFYDX-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.70
Rot. Bonds3

About 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide

6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide (PubChem CID 64590243) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
PubChem CID64590243
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
SMILESCC1(Nc2cccc(C(N)=S)n2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-11(5-6-18(15,16)7-11)14-9-4-2-3-8(13-9)10(12)17/h2-4H,5-7H2,1H3,(H2,12,17)(H,13,14)
InChIKeyVQUNSBBRUBFYDX-UHFFFAOYSA-N
XLogP0.70
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide (CID 64590243) is 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide is CC1(Nc2cccc(C(N)=S)n2)CCS(=O)(=O)C1.
What is the InChIKey of 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide?
The InChIKey is VQUNSBBRUBFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-11(5-6-18(15,16)7-11)14-9-4-2-3-8(13-9)10(12)17/h2-4H,5-7H2,1H3,(H2,12,17)(H,13,14).
What are the key properties of 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide?
6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide has a molecular weight of 285.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 64590243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).