1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide

C13H23N3O2S — CID 80591480

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCN(C)CC1CC(O)CN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H23N3O2S/c1-15(2)7-9-6-10(17)8-16(9)12(18)13(11(14)19)4-3-5-13/h9-10,17H,3-8H2,1-2H3,(H2,14,19)
InChIKeyODSFVDHXIFEAPU-UHFFFAOYSA-N
MW285.41 g/mol
LogP-0.03
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80591480) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80591480
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCN(C)CC1CC(O)CN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H23N3O2S/c1-15(2)7-9-6-10(17)8-16(9)12(18)13(11(14)19)4-3-5-13/h9-10,17H,3-8H2,1-2H3,(H2,14,19)
InChIKeyODSFVDHXIFEAPU-UHFFFAOYSA-N
XLogP-0.03
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80591480) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide is CN(C)CC1CC(O)CN1C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is ODSFVDHXIFEAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-15(2)7-9-6-10(17)8-16(9)12(18)13(11(14)19)4-3-5-13/h9-10,17H,3-8H2,1-2H3,(H2,14,19).
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 285.41 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80591480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).