2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide

C9H17N3OS — CID 79159265

IUPAC2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCN(C)C(=O)N1CCCC1C(N)=S
InChIInChI=1S/C9H17N3OS/c1-3-11(2)9(13)12-6-4-5-7(12)8(10)14/h7H,3-6H2,1-2H3,(H2,10,14)
InChIKeyIWXPHOMBMYEJFF-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.81
Rot. Bonds2

About 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide

2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide (PubChem CID 79159265) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
PubChem CID79159265
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCN(C)C(=O)N1CCCC1C(N)=S
InChIInChI=1S/C9H17N3OS/c1-3-11(2)9(13)12-6-4-5-7(12)8(10)14/h7H,3-6H2,1-2H3,(H2,10,14)
InChIKeyIWXPHOMBMYEJFF-UHFFFAOYSA-N
XLogP0.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159569
4-carbamothioyl-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159759
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196249
1-(3-methylpentanoyl)piperidine-2-carbothioamide
CID 114874825
2-cyclopentyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 116655257
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778
1-N,1-N-diethylpiperidine-1,2-dicarboxamide
CID 115583146
(2R)-1-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922463
(2S)-1-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54969312
1-[methyl(pentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197967
(2S)-1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 78967840
N-ethyl-N-methyl-4-propan-2-ylazepane-1-carboxamide
CID 116656255

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide (CID 79159265) is 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide is CCN(C)C(=O)N1CCCC1C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide?
The InChIKey is IWXPHOMBMYEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-11(2)9(13)12-6-4-5-7(12)8(10)14/h7H,3-6H2,1-2H3,(H2,10,14).
What are the key properties of 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide?
2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide has a molecular weight of 215.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 79159265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).