3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide

C12H15N5O2S2 — CID 106596888

IUPAC3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(Cn1ccnc1)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H15N5O2S2/c1-9(7-17-6-5-14-8-17)16-21(18,19)10-3-2-4-15-11(10)12(13)20/h2-6,8-9,16H,7H2,1H3,(H2,13,20)
InChIKeyZBLAXKKWRRETNY-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.28
Rot. Bonds6

About 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide

3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 106596888) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID106596888
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(Cn1ccnc1)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H15N5O2S2/c1-9(7-17-6-5-14-8-17)16-21(18,19)10-3-2-4-15-11(10)12(13)20/h2-6,8-9,16H,7H2,1H3,(H2,13,20)
InChIKeyZBLAXKKWRRETNY-UHFFFAOYSA-N
XLogP0.28
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 81242155
N-(1-imidazol-1-ylpropan-2-yl)-2-(methylamino)benzenesulfonamide
CID 62152924
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
CID 106596928
N-(1-imidazol-1-ylpropan-2-yl)-3-(methylamino)pyridine-2-sulfonamide
CID 103305515
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
2-amino-4-bromo-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479287
4-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479552
5-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479509
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
1-[2-(sulfamoylamino)propyl]imidazole
CID 112686375
methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 106596603

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide (CID 106596888) is 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide is CC(Cn1ccnc1)NS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is ZBLAXKKWRRETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-9(7-17-6-5-14-8-17)16-21(18,19)10-3-2-4-15-11(10)12(13)20/h2-6,8-9,16H,7H2,1H3,(H2,13,20).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide?
3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 325.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106596888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).