5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide

C14H21N3O2S2 — CID 114614590

IUPAC5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C14H21N3O2S2/c1-14(2)8-4-3-5-12(14)17-21(18,19)10-6-7-11(13(15)20)16-9-10/h6-7,9,12,17H,3-5,8H2,1-2H3,(H2,15,20)
InChIKeyPNZAEBXYBRMJRC-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.96
Rot. Bonds4

About 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide

5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614590) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614590
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C14H21N3O2S2/c1-14(2)8-4-3-5-12(14)17-21(18,19)10-6-7-11(13(15)20)16-9-10/h6-7,9,12,17H,3-5,8H2,1-2H3,(H2,15,20)
InChIKeyPNZAEBXYBRMJRC-UHFFFAOYSA-N
XLogP1.96
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614590) is 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide is CC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is PNZAEBXYBRMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-14(2)8-4-3-5-12(14)17-21(18,19)10-6-7-11(13(15)20)16-9-10/h6-7,9,12,17H,3-5,8H2,1-2H3,(H2,15,20).
What are the key properties of 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 327.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).