2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide

C9H19N3S — CID 62887360

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide
SMILESCN(C)CC1CCCN1CC(N)=S
InChIInChI=1S/C9H19N3S/c1-11(2)6-8-4-3-5-12(8)7-9(10)13/h8H,3-7H2,1-2H3,(H2,10,13)
InChIKeyLEQFSOTYHPVHFN-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.30
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide (PubChem CID 62887360) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide
PubChem CID62887360
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide
SMILESCN(C)CC1CCCN1CC(N)=S
InChIInChI=1S/C9H19N3S/c1-11(2)6-8-4-3-5-12(8)7-9(10)13/h8H,3-7H2,1-2H3,(H2,10,13)
InChIKeyLEQFSOTYHPVHFN-UHFFFAOYSA-N
XLogP0.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(dimethylamino)methyl]piperidin-1-yl]acetamide
CID 14209997
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-2-one
CID 62888278
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073163
(2S)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-2-amine
CID 103934614
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-2-amine
CID 62886971
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanamide
CID 62900480
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]cyclopentan-1-amine
CID 66010510
2-[(2R)-2-[[cyclopropyl(methyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554925
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76975855
potassium [2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl-trifluoroboranuide
CID 63704368
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62889137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide (CID 62887360) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide is CN(C)CC1CCCN1CC(N)=S.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide?
The InChIKey is LEQFSOTYHPVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-11(2)6-8-4-3-5-12(8)7-9(10)13/h8H,3-7H2,1-2H3,(H2,10,13).
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide has a molecular weight of 201.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanethioamide is sourced from PubChem (CID 62887360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).