N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide

C19H25N3O2S3 — CID 23175733

IUPACN-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C19H25N3O2S3/c1-20-18(25)19(16-7-4-11-21-14-16)10-3-2-6-15(19)9-12-22-27(23,24)17-8-5-13-26-17/h4-5,7-8,11,13-15,22H,2-3,6,9-10,12H2,1H3,(H,20,25)
InChIKeyFPDCZUYVKJQVAR-UHFFFAOYSA-N
MW423.63 g/mol
LogP3.49
Rot. Bonds7

About N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide

N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide (PubChem CID 23175733) has the molecular formula C19H25N3O2S3 and a molecular weight of 423.63 g/mol. Its IUPAC name is N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
PubChem CID23175733
Molecular FormulaC19H25N3O2S3
Molecular Weight423.63 g/mol
Exact Mass423.11
IUPAC NameN-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C19H25N3O2S3/c1-20-18(25)19(16-7-4-11-21-14-16)10-3-2-6-15(19)9-12-22-27(23,24)17-8-5-13-26-17/h4-5,7-8,11,13-15,22H,2-3,6,9-10,12H2,1H3,(H,20,25)
InChIKeyFPDCZUYVKJQVAR-UHFFFAOYSA-N
XLogP3.49
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
trans-(1S,2R)-2-(2-hydroxyethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10084971
trans-(1S,2R)-2-(2-aminoethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10107563
2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175715
trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10322636
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558
[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
CID 54105003

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide (CID 23175733) is N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide?
The InChIKey is FPDCZUYVKJQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S3/c1-20-18(25)19(16-7-4-11-21-14-16)10-3-2-6-15(19)9-12-22-27(23,24)17-8-5-13-26-17/h4-5,7-8,11,13-15,22H,2-3,6,9-10,12H2,1H3,(H,20,25).
What are the key properties of N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide?
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide has a molecular weight of 423.63 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide is sourced from PubChem (CID 23175733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).