3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide

C10H14FN3O2S2 — CID 55174531

IUPAC3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C10H14FN3O2S2/c1-7(3-10(12)17)14(2)18(15,16)9-4-8(11)5-13-6-9/h4-7H,3H2,1-2H3,(H2,12,17)
InChIKeyYOULXQKKPBDBRA-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.91
Rot. Bonds5

About 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide

3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide (PubChem CID 55174531) has the molecular formula C10H14FN3O2S2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
PubChem CID55174531
Molecular FormulaC10H14FN3O2S2
Molecular Weight291.37 g/mol
Exact Mass291.05
IUPAC Name3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C10H14FN3O2S2/c1-7(3-10(12)17)14(2)18(15,16)9-4-8(11)5-13-6-9/h4-7H,3H2,1-2H3,(H2,12,17)
InChIKeyYOULXQKKPBDBRA-UHFFFAOYSA-N
XLogP0.91
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide?
The IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide (CID 55174531) is 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide?
The InChIKey is YOULXQKKPBDBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2S2/c1-7(3-10(12)17)14(2)18(15,16)9-4-8(11)5-13-6-9/h4-7H,3H2,1-2H3,(H2,12,17).
What are the key properties of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide?
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide has a molecular weight of 291.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide is sourced from PubChem (CID 55174531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).