3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide

C12H15N5O2S2 — CID 106597127

IUPAC3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
SMILESCn1ccnc1CCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H15N5O2S2/c1-17-8-7-14-10(17)4-6-16-21(18,19)9-3-2-5-15-11(9)12(13)20/h2-3,5,7-8,16H,4,6H2,1H3,(H2,13,20)
InChIKeyGVIIQGKDOQJQKJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP-0.03
Rot. Bonds6

About 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide

3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597127) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106597127
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
SMILESCn1ccnc1CCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H15N5O2S2/c1-17-8-7-14-10(17)4-6-16-21(18,19)9-3-2-5-15-11(9)12(13)20/h2-3,5,7-8,16H,4,6H2,1H3,(H2,13,20)
InChIKeyGVIIQGKDOQJQKJ-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
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

3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
5-amino-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214865
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
2-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61215128
4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61218136
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
N-[2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 106597853
2-[(1-methylimidazol-2-yl)methylamino]-N-propylbenzenesulfonamide
CID 63295525

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide (CID 106597127) is 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide is Cn1ccnc1CCNS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is GVIIQGKDOQJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-17-8-7-14-10(17)4-6-16-21(18,19)9-3-2-5-15-11(9)12(13)20/h2-3,5,7-8,16H,4,6H2,1H3,(H2,13,20).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide?
3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 325.42 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).