2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide

C12H23N3O2S2 — CID 61122697

IUPAC2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)N1CCCC1)C1CCCCC1
InChIInChI=1S/C12H23N3O2S2/c13-12(18)11(10-6-2-1-3-7-10)14-19(16,17)15-8-4-5-9-15/h10-11,14H,1-9H2,(H2,13,18)
InChIKeyOUKGKRWUSKYMAU-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.15
Rot. Bonds5

About 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide

2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide (PubChem CID 61122697) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide
PubChem CID61122697
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)N1CCCC1)C1CCCCC1
InChIInChI=1S/C12H23N3O2S2/c13-12(18)11(10-6-2-1-3-7-10)14-19(16,17)15-8-4-5-9-15/h10-11,14H,1-9H2,(H2,13,18)
InChIKeyOUKGKRWUSKYMAU-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-2-(diethylsulfamoylamino)ethanethioamide
CID 61122304
1-(Pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122468
4-Ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122475
2-Cyclohexyl-2-(piperidin-1-ylsulfonylamino)ethanethioamide
CID 61122498
2-Cyclohexyl-2-[(4-methylpiperidin-1-yl)sulfonylamino]ethanethioamide
CID 61122500
2-(Azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide
CID 61122899
2-Cyclohexyl-2-[(3-methylpiperidin-1-yl)sulfonylamino]ethanethioamide
CID 61122900
2-Cyclohexyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]ethanethioamide
CID 61122901
2-Cyclohexyl-2-(dimethylsulfamoylamino)ethanethioamide
CID 61123106
4-Methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
2-Cyclohexyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanethioamide
CID 61123527
N-(2-amino-1-cyclohexylethyl)pyrrolidine-1-sulfonamide
CID 61124963

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide?
The IUPAC name of 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide (CID 61122697) is 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide.
What is the SMILES notation for 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide?
The canonical SMILES for 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide is NC(=S)C(NS(=O)(=O)N1CCCC1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide?
The InChIKey is OUKGKRWUSKYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S2/c13-12(18)11(10-6-2-1-3-7-10)14-19(16,17)15-8-4-5-9-15/h10-11,14H,1-9H2,(H2,13,18).
What are the key properties of 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide?
2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide has a molecular weight of 305.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide is sourced from PubChem (CID 61122697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).