2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide

C9H19N3OS — CID 116509184

IUPAC2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC(O)CC1CN(C)C
InChIInChI=1S/C9H19N3OS/c1-10-9(14)12-6-8(13)4-7(12)5-11(2)3/h7-8,13H,4-6H2,1-3H3,(H,10,14)
InChIKeyZSBOORZDFVRUSM-UHFFFAOYSA-N
MW217.34 g/mol
LogP-0.51
Rot. Bonds2

About 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide

2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide (PubChem CID 116509184) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide
PubChem CID116509184
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC(O)CC1CN(C)C
InChIInChI=1S/C9H19N3OS/c1-10-9(14)12-6-8(13)4-7(12)5-11(2)3/h7-8,13H,4-6H2,1-3H3,(H,10,14)
InChIKeyZSBOORZDFVRUSM-UHFFFAOYSA-N
XLogP-0.51
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
cyclohexyl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052753
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 66054264
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056619
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591480
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-propan-2-ylpyrrolidine-1-carboximidamide
CID 104887120
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]amino]propanoic acid
CID 66052545
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
1-(cyclopropanecarboximidoyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66052817
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
CID 66054659
N-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylacetamide
CID 66052971

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide (CID 116509184) is 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide is CNC(=S)N1CC(O)CC1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide?
The InChIKey is ZSBOORZDFVRUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-10-9(14)12-6-8(13)4-7(12)5-11(2)3/h7-8,13H,4-6H2,1-3H3,(H,10,14).
What are the key properties of 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide?
2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide has a molecular weight of 217.34 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 116509184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).