2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide

C8H16N2O2S2 — CID 64987502

IUPAC2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)CC1CC1
InChIInChI=1S/C8H16N2O2S2/c1-2-10(5-8(9)13)14(11,12)6-7-3-4-7/h7H,2-6H2,1H3,(H2,9,13)
InChIKeyMCABRMSTRUTACN-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.33
Rot. Bonds6

About 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide

2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide (PubChem CID 64987502) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide
PubChem CID64987502
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)CC1CC1
InChIInChI=1S/C8H16N2O2S2/c1-2-10(5-8(9)13)14(11,12)6-7-3-4-7/h7H,2-6H2,1H3,(H2,9,13)
InChIKeyMCABRMSTRUTACN-UHFFFAOYSA-N
XLogP0.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.33
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 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide?
The IUPAC name of 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide (CID 64987502) is 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide?
The canonical SMILES for 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide is CCN(CC(N)=S)S(=O)(=O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide?
The InChIKey is MCABRMSTRUTACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-2-10(5-8(9)13)14(11,12)6-7-3-4-7/h7H,2-6H2,1H3,(H2,9,13).
What are the key properties of 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide?
2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide has a molecular weight of 236.36 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide is sourced from PubChem (CID 64987502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).