3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide

C12H25N3O3S2 — CID 63285443

IUPAC3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H25N3O3S2/c1-11-4-3-6-15(10-11)20(16,17)14(8-9-18-2)7-5-12(13)19/h11H,3-10H2,1-2H3,(H2,13,19)
InChIKeyRXXOSFZBFQSDCQ-UHFFFAOYSA-N
MW323.48 g/mol
LogP0.59
Rot. Bonds8

About 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide

3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide (PubChem CID 63285443) has the molecular formula C12H25N3O3S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
PubChem CID63285443
Molecular FormulaC12H25N3O3S2
Molecular Weight323.48 g/mol
Exact Mass323.13
IUPAC Name3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H25N3O3S2/c1-11-4-3-6-15(10-11)20(16,17)14(8-9-18-2)7-5-12(13)19/h11H,3-10H2,1-2H3,(H2,13,19)
InChIKeyRXXOSFZBFQSDCQ-UHFFFAOYSA-N
XLogP0.59
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanimidamide
CID 76993942
2-[2-methoxyethyl-[(3R)-3-methylpiperidin-1-yl]sulfonylamino]acetamide
CID 94798810
3-[2-methoxyethyl(morpholin-4-ylsulfonyl)amino]propanethioamide
CID 63285308
methyl 2-[(3-methylpiperidin-1-yl)sulfonyl-propylamino]acetate
CID 54942106
N-butyl-N-(2-hydroxyethyl)-3-methylpiperidine-1-sulfonamide
CID 61448219
N-(3-aminopropyl)-N-ethyl-3-methylpiperidine-1-sulfonamide
CID 43136910
N-(2-hydroxyethyl)-N-(2-methoxyethyl)azepane-1-sulfonamide
CID 115754309
2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-(2-methoxyethyl)amino]acetamide
CID 47090039
2-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]acetic acid
CID 54969399
3-(aminomethyl)-N,N-bis(2-methoxyethyl)pyrrolidine-1-sulfonamide;hydrochloride
CID 119972257
N-(cyclopropylmethyl)-3-methyl-N-propylpiperidine-1-sulfonamide
CID 78848929
2-methyl-3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 54991822

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide (CID 63285443) is 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide is COCCN(CCC(N)=S)S(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The InChIKey is RXXOSFZBFQSDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S2/c1-11-4-3-6-15(10-11)20(16,17)14(8-9-18-2)7-5-12(13)19/h11H,3-10H2,1-2H3,(H2,13,19).
What are the key properties of 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide has a molecular weight of 323.48 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 63285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).