1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide

C12H19N3O2S — CID 55038090

IUPAC1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H19N3O2S/c13-9(16)8-4-3-7-15(8)11(17)12(10(14)18)5-1-2-6-12/h8H,1-7H2,(H2,13,16)(H2,14,18)
InChIKeyJBCQUPQOUKSQJU-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.31
Rot. Bonds3

About 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide

1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 55038090) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID55038090
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H19N3O2S/c13-9(16)8-4-3-7-15(8)11(17)12(10(14)18)5-1-2-6-12/h8H,1-7H2,(H2,13,16)(H2,14,18)
InChIKeyJBCQUPQOUKSQJU-UHFFFAOYSA-N
XLogP0.31
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide (CID 55038090) is 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)C1(C(N)=S)CCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JBCQUPQOUKSQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-9(16)8-4-3-7-15(8)11(17)12(10(14)18)5-1-2-6-12/h8H,1-7H2,(H2,13,16)(H2,14,18).
What are the key properties of 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide?
1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamothioylcyclopentanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55038090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).