3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide

C9H18N2O4S3 — CID 63243082

IUPAC3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11(8-2-3-8)5-4-9(10)16/h8H,2-7H2,1H3,(H2,10,16)
InChIKeyYLRRANAOVFFZTE-UHFFFAOYSA-N
MW314.45 g/mol
LogP-0.50
Rot. Bonds8

About 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide

3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide (PubChem CID 63243082) has the molecular formula C9H18N2O4S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide
PubChem CID63243082
Molecular FormulaC9H18N2O4S3
Molecular Weight314.45 g/mol
Exact Mass314.04
IUPAC Name3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11(8-2-3-8)5-4-9(10)16/h8H,2-7H2,1H3,(H2,10,16)
InChIKeyYLRRANAOVFFZTE-UHFFFAOYSA-N
XLogP-0.50
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(2-methylsulfonylethylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide (CID 63243082) is 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide is CS(=O)(=O)CCS(=O)(=O)N(CCC(N)=S)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide?
The InChIKey is YLRRANAOVFFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11(8-2-3-8)5-4-9(10)16/h8H,2-7H2,1H3,(H2,10,16).
What are the key properties of 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide?
3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide has a molecular weight of 314.45 g/mol, XLogP of -0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 63243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).