3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide

C10H19N3O2S2 — CID 54997332

IUPAC3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H19N3O2S2/c11-10(16)5-8-13(9-3-4-9)17(14,15)12-6-1-2-7-12/h9H,1-8H2,(H2,11,16)
InChIKeyVUBBPBLKFITSAO-UHFFFAOYSA-N
MW277.41 g/mol
LogP0.47
Rot. Bonds6

About 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide

3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide (PubChem CID 54997332) has the molecular formula C10H19N3O2S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
PubChem CID54997332
Molecular FormulaC10H19N3O2S2
Molecular Weight277.41 g/mol
Exact Mass277.09
IUPAC Name3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H19N3O2S2/c11-10(16)5-8-13(9-3-4-9)17(14,15)12-6-1-2-7-12/h9H,1-8H2,(H2,11,16)
InChIKeyVUBBPBLKFITSAO-UHFFFAOYSA-N
XLogP0.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide (CID 54997332) is 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide is NC(=S)CCN(C1CC1)S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The InChIKey is VUBBPBLKFITSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S2/c11-10(16)5-8-13(9-3-4-9)17(14,15)12-6-1-2-7-12/h9H,1-8H2,(H2,11,16).
What are the key properties of 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide has a molecular weight of 277.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 54997332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).