N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide

C18H29N3O2S2 — CID 23175721

IUPACN-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCCCS(=O)(=O)NCCC1CCCCC1(C(=S)NC)c1cccnc1
InChIInChI=1S/C18H29N3O2S2/c1-3-13-25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-2)16-8-6-11-20-14-16/h6,8,11,14-15,21H,3-5,7,9-10,12-13H2,1-2H3,(H,19,24)
InChIKeyIPXCFGGOZQKUFJ-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.78
Rot. Bonds8

About N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide

N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 23175721) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID23175721
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC NameN-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCCCS(=O)(=O)NCCC1CCCCC1(C(=S)NC)c1cccnc1
InChIInChI=1S/C18H29N3O2S2/c1-3-13-25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-2)16-8-6-11-20-14-16/h6,8,11,14-15,21H,3-5,7,9-10,12-13H2,1-2H3,(H,19,24)
InChIKeyIPXCFGGOZQKUFJ-UHFFFAOYSA-N
XLogP2.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.78
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

N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 23175733
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
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 23175721) is N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is CCCS(=O)(=O)NCCC1CCCCC1(C(=S)NC)c1cccnc1.
What is the InChIKey of N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is IPXCFGGOZQKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c1-3-13-25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-2)16-8-6-11-20-14-16/h6,8,11,14-15,21H,3-5,7,9-10,12-13H2,1-2H3,(H,19,24).
What are the key properties of N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 383.58 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 23175721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).