5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide

C14H21N3O2S2 — CID 114614449

IUPAC5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCC1CCC(CNS(=O)(=O)c2ccc(C(N)=S)nc2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-10-2-4-11(5-3-10)8-17-21(18,19)12-6-7-13(14(15)20)16-9-12/h6-7,9-11,17H,2-5,8H2,1H3,(H2,15,20)
InChIKeyWIBUSWCNZBUINB-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.82
Rot. Bonds5

About 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide

5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614449) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID114614449
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCC1CCC(CNS(=O)(=O)c2ccc(C(N)=S)nc2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-10-2-4-11(5-3-10)8-17-21(18,19)12-6-7-13(14(15)20)16-9-12/h6-7,9-11,17H,2-5,8H2,1H3,(H2,15,20)
InChIKeyWIBUSWCNZBUINB-UHFFFAOYSA-N
XLogP1.82
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylcyclopentyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 107418739
6-hydrazinyl-N-[(4-methylcyclohexyl)methyl]pyridine-3-sulfonamide
CID 63244170
5-(2-cyclohexylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614203
2-hydrazinyl-N-[(4-methylcyclohexyl)methyl]pyrimidine-5-sulfonamide
CID 63244262
5-[(2-methylcyclopropyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614412
2-(methylamino)-N-[(4-methylcyclohexyl)methyl]pyrimidine-5-sulfonamide
CID 63244295
6-amino-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107411147
5-[(1,3-dimethylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614758
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylpropanamide
CID 114614582
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614024

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide (CID 114614449) is 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide is CC1CCC(CNS(=O)(=O)c2ccc(C(N)=S)nc2)CC1.
What is the InChIKey of 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is WIBUSWCNZBUINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-10-2-4-11(5-3-10)8-17-21(18,19)12-6-7-13(14(15)20)16-9-12/h6-7,9-11,17H,2-5,8H2,1H3,(H2,15,20).
What are the key properties of 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide?
5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 327.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).