3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide

C10H21N3O2S2 — CID 54987330

IUPAC3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21N3O2S2/c1-3-12(8-9(2)10(11)16)17(14,15)13-6-4-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyQEJQNOXPRACNHV-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.57
Rot. Bonds6

About 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide

3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide (PubChem CID 54987330) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
PubChem CID54987330
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21N3O2S2/c1-3-12(8-9(2)10(11)16)17(14,15)13-6-4-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyQEJQNOXPRACNHV-UHFFFAOYSA-N
XLogP0.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.57
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-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide (CID 54987330) is 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide?
The InChIKey is QEJQNOXPRACNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-3-12(8-9(2)10(11)16)17(14,15)13-6-4-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide?
3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide has a molecular weight of 279.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 54987330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).