3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide

C11H13N3O3S2 — CID 79886774

IUPAC3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide
SMILESCC1(C)C(=O)N(Cc2cccnc2C(N)=S)S1(=O)=O
InChIInChI=1S/C11H13N3O3S2/c1-11(2)10(15)14(19(11,16)17)6-7-4-3-5-13-8(7)9(12)18/h3-5H,6H2,1-2H3,(H2,12,18)
InChIKeyDBNKAEQZERDSHM-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.17
Rot. Bonds3

About 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide (PubChem CID 79886774) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide
PubChem CID79886774
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide
SMILESCC1(C)C(=O)N(Cc2cccnc2C(N)=S)S1(=O)=O
InChIInChI=1S/C11H13N3O3S2/c1-11(2)10(15)14(19(11,16)17)6-7-4-3-5-13-8(7)9(12)18/h3-5H,6H2,1-2H3,(H2,12,18)
InChIKeyDBNKAEQZERDSHM-UHFFFAOYSA-N
XLogP0.17
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
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 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide (CID 79886774) is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide is CC1(C)C(=O)N(Cc2cccnc2C(N)=S)S1(=O)=O.
What is the InChIKey of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is DBNKAEQZERDSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-11(2)10(15)14(19(11,16)17)6-7-4-3-5-13-8(7)9(12)18/h3-5H,6H2,1-2H3,(H2,12,18).
What are the key properties of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide?
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 299.38 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 79886774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).