5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide

C11H15N3O2S2 — CID 115488276

IUPAC5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
SMILESCN(c1ccc(C(N)=S)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-14(9-4-5-18(15,16)7-9)8-2-3-10(11(12)17)13-6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,12,17)
InChIKeyJXXYXPLBEPNGAZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.34
Rot. Bonds3

About 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide

5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide (PubChem CID 115488276) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
PubChem CID115488276
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
SMILESCN(c1ccc(C(N)=S)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-14(9-4-5-18(15,16)7-9)8-2-3-10(11(12)17)13-6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,12,17)
InChIKeyJXXYXPLBEPNGAZ-UHFFFAOYSA-N
XLogP0.34
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109183862
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109193310
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pentylpyridine-2-carboxamide
CID 109193284
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326
N-(3-chloro-4-methylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193318
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)pyridine-2-carboxamide
CID 109193306
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-2,5-dicarboxamide
CID 47460685
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide (CID 115488276) is 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide is CN(c1ccc(C(N)=S)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide?
The InChIKey is JXXYXPLBEPNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-14(9-4-5-18(15,16)7-9)8-2-3-10(11(12)17)13-6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,12,17).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide?
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide has a molecular weight of 285.39 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).