2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide

C14H27N3OS — CID 55162645

IUPAC2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCN1CCCC1)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-4-14(5-2,12(15)19)13(18)16(3)10-11-17-8-6-7-9-17/h4-11H2,1-3H3,(H2,15,19)
InChIKeyDVLODZRYOFVRKF-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.63
Rot. Bonds7

About 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide

2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 55162645) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID55162645
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCN1CCCC1)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-4-14(5-2,12(15)19)13(18)16(3)10-11-17-8-6-7-9-17/h4-11H2,1-3H3,(H2,15,19)
InChIKeyDVLODZRYOFVRKF-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.63
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-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 55162645) is 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide is CCC(CC)(C(=O)N(C)CCN1CCCC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is DVLODZRYOFVRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-4-14(5-2,12(15)19)13(18)16(3)10-11-17-8-6-7-9-17/h4-11H2,1-3H3,(H2,15,19).
What are the key properties of 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide?
2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 285.46 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 55162645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).