2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid

C11H20N2OS — CID 142941248

IUPAC2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid
SMILESO=C(S)N1CCCC1CNC1CCCC1
InChIInChI=1S/C11H20N2OS/c14-11(15)13-7-3-6-10(13)8-12-9-4-1-2-5-9/h9-10,12H,1-8H2,(H,14,15)
InChIKeyPNJOYWULOYYKOB-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.03
Rot. Bonds3

About 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid

2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid (PubChem CID 142941248) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid
PubChem CID142941248
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid
SMILESO=C(S)N1CCCC1CNC1CCCC1
InChIInChI=1S/C11H20N2OS/c14-11(15)13-7-3-6-10(13)8-12-9-4-1-2-5-9/h9-10,12H,1-8H2,(H,14,15)
InChIKeyPNJOYWULOYYKOB-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid?
The IUPAC name of 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid (CID 142941248) is 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid?
The canonical SMILES for 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid is O=C(S)N1CCCC1CNC1CCCC1.
What is the InChIKey of 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid?
The InChIKey is PNJOYWULOYYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c14-11(15)13-7-3-6-10(13)8-12-9-4-1-2-5-9/h9-10,12H,1-8H2,(H,14,15).
What are the key properties of 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid?
2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid has a molecular weight of 228.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 142941248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).