2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide

C13H25N3OS — CID 55162646

IUPAC2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESCCCC(C(=O)N(C)CCN1CCCC1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-3-6-11(12(14)18)13(17)15(2)9-10-16-7-4-5-8-16/h11H,3-10H2,1-2H3,(H2,14,18)
InChIKeyFDUHKZOXQXCWEI-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.24
Rot. Bonds7

About 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide

2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide (PubChem CID 55162646) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
PubChem CID55162646
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESCCCC(C(=O)N(C)CCN1CCCC1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-3-6-11(12(14)18)13(17)15(2)9-10-16-7-4-5-8-16/h11H,3-10H2,1-2H3,(H2,14,18)
InChIKeyFDUHKZOXQXCWEI-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.24
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-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide (CID 55162646) is 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide is CCCC(C(=O)N(C)CCN1CCCC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The InChIKey is FDUHKZOXQXCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-6-11(12(14)18)13(17)15(2)9-10-16-7-4-5-8-16/h11H,3-10H2,1-2H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide?
2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide has a molecular weight of 271.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide is sourced from PubChem (CID 55162646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).