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

C13H12FN3O2S2 — CID 62971226

IUPAC3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C13H12FN3O2S2/c1-17(11-4-2-3-9(5-11)13(15)20)21(18,19)12-6-10(14)7-16-8-12/h2-8H,1H3,(H2,15,20)
InChIKeyIQLDZJRXNXLQSI-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.68
Rot. Bonds4

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

3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide (PubChem CID 62971226) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
PubChem CID62971226
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C13H12FN3O2S2/c1-17(11-4-2-3-9(5-11)13(15)20)21(18,19)12-6-10(14)7-16-8-12/h2-8H,1H3,(H2,15,20)
InChIKeyIQLDZJRXNXLQSI-UHFFFAOYSA-N
XLogP1.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide
CID 62969653
3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
CID 62969302
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
CID 55174531
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
N-(3-aminophenyl)-N-ethyl-5-fluoropyridine-3-sulfonamide
CID 63229539
3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
CID 106597161
5-amino-N-methyl-N-phenylpyridine-3-sulfonamide
CID 82222998
N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 104785875
6-amino-5-chloro-N-(3-fluorophenyl)-N-methylpyridine-3-sulfonamide
CID 64600904
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
5-methoxy-N-methyl-N-(3-methylphenyl)pyridine-3-sulfonamide
CID 154833326

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide (CID 62971226) is 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide?
The InChIKey is IQLDZJRXNXLQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-17(11-4-2-3-9(5-11)13(15)20)21(18,19)12-6-10(14)7-16-8-12/h2-8H,1H3,(H2,15,20).
What are the key properties of 3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide?
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide has a molecular weight of 325.39 g/mol, XLogP of 1.68, 4 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]benzenecarbothioamide is sourced from PubChem (CID 62971226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).