1-cyclopropylsulfonylpyrrolidine-2-carbothioamide

C8H14N2O2S2 — CID 64554517

IUPAC1-cyclopropylsulfonylpyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C8H14N2O2S2/c9-8(13)7-2-1-5-10(7)14(11,12)6-3-4-6/h6-7H,1-5H2,(H2,9,13)
InChIKeyUPTDOHKFTGRFLA-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.23
Rot. Bonds3

About 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide

1-cyclopropylsulfonylpyrrolidine-2-carbothioamide (PubChem CID 64554517) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-cyclopropylsulfonylpyrrolidine-2-carbothioamide
PubChem CID64554517
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name1-cyclopropylsulfonylpyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C8H14N2O2S2/c9-8(13)7-2-1-5-10(7)14(11,12)6-3-4-6/h6-7H,1-5H2,(H2,9,13)
InChIKeyUPTDOHKFTGRFLA-UHFFFAOYSA-N
XLogP0.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.23
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 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide?
The IUPAC name of 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide (CID 64554517) is 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide?
The canonical SMILES for 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide is NC(=S)C1CCCN1S(=O)(=O)C1CC1.
What is the InChIKey of 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide?
The InChIKey is UPTDOHKFTGRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c9-8(13)7-2-1-5-10(7)14(11,12)6-3-4-6/h6-7H,1-5H2,(H2,9,13).
What are the key properties of 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide?
1-cyclopropylsulfonylpyrrolidine-2-carbothioamide has a molecular weight of 234.35 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonylpyrrolidine-2-carbothioamide is sourced from PubChem (CID 64554517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).