2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide

C12H23N3S — CID 65498094

IUPAC2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCN(C)C1CCN(CC2(CC(N)=S)CC2)C1
InChIInChI=1S/C12H23N3S/c1-14(2)10-3-6-15(8-10)9-12(4-5-12)7-11(13)16/h10H,3-9H2,1-2H3,(H2,13,16)
InChIKeyVAZBMDJJFKGORW-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.08
Rot. Bonds5

About 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide

2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide (PubChem CID 65498094) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide
PubChem CID65498094
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide
SMILESCN(C)C1CCN(CC2(CC(N)=S)CC2)C1
InChIInChI=1S/C12H23N3S/c1-14(2)10-3-6-15(8-10)9-12(4-5-12)7-11(13)16/h10H,3-9H2,1-2H3,(H2,13,16)
InChIKeyVAZBMDJJFKGORW-UHFFFAOYSA-N
XLogP1.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.08
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-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498092
2-[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 65497226
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 65494259
2-[1-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498306
2-[1-[(2,6-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 65498498
2-[1-[(2-methylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498283
N,N-dimethyl-1-[[1-(methylaminomethyl)cyclopentyl]methyl]pyrrolidin-3-amine
CID 55159336
1-[[1-(aminomethyl)cyclobutyl]methyl]-N,N-dimethylpiperidin-3-amine
CID 115449099
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65497234
2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65496824
2-[1-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 102743971

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide (CID 65498094) is 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide is CN(C)C1CCN(CC2(CC(N)=S)CC2)C1.
What is the InChIKey of 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide?
The InChIKey is VAZBMDJJFKGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-14(2)10-3-6-15(8-10)9-12(4-5-12)7-11(13)16/h10H,3-9H2,1-2H3,(H2,13,16).
What are the key properties of 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide?
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide has a molecular weight of 241.40 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).