3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide

C11H23N3O2S2 — CID 54998000

IUPAC3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C11H23N3O2S2/c1-10(2)14(9-6-11(12)17)18(15,16)13-7-4-3-5-8-13/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyJSRLEQVXUJGQFQ-UHFFFAOYSA-N
MW293.46 g/mol
LogP1.10
Rot. Bonds6

About 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide

3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide (PubChem CID 54998000) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
PubChem CID54998000
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C11H23N3O2S2/c1-10(2)14(9-6-11(12)17)18(15,16)13-7-4-3-5-8-13/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyJSRLEQVXUJGQFQ-UHFFFAOYSA-N
XLogP1.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 43136959
3-[cyclohexylmethylsulfonyl(propan-2-yl)amino]propanethioamide
CID 54998240
N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155454
3-[cyclopropylsulfamoyl(propan-2-yl)amino]propanethioamide
CID 114808224
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151836
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516
N-(2-hydroxypropyl)-N-methylpiperidine-1-sulfonamide
CID 62333146
3-[3-methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
CID 55171154
N-(2-hydroxyethyl)-N-propan-2-ylmorpholine-4-sulfonamide
CID 43574633
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 79155269
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
CID 79152199
N-(3-amino-4-methylpentyl)-N-methylpyrrolidine-1-sulfonamide
CID 115317691

Frequently Asked Questions

What is the IUPAC name of 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide (CID 54998000) is 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The InChIKey is JSRLEQVXUJGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-10(2)14(9-6-11(12)17)18(15,16)13-7-4-3-5-8-13/h10H,3-9H2,1-2H3,(H2,12,17).
What are the key properties of 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide?
3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide has a molecular weight of 293.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 54998000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).