4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide

C11H23N3OS — CID 66055213

IUPAC4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide
SMILESCN(C)CC1CC(O)CN1CCCC(N)=S
InChIInChI=1S/C11H23N3OS/c1-13(2)7-9-6-10(15)8-14(9)5-3-4-11(12)16/h9-10,15H,3-8H2,1-2H3,(H2,12,16)
InChIKeyFYWTXKGUMQZWNQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.05
Rot. Bonds6

About 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide

4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide (PubChem CID 66055213) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide
PubChem CID66055213
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide
SMILESCN(C)CC1CC(O)CN1CCCC(N)=S
InChIInChI=1S/C11H23N3OS/c1-13(2)7-9-6-10(15)8-14(9)5-3-4-11(12)16/h9-10,15H,3-8H2,1-2H3,(H2,12,16)
InChIKeyFYWTXKGUMQZWNQ-UHFFFAOYSA-N
XLogP0.05
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide (CID 66055213) is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide is CN(C)CC1CC(O)CN1CCCC(N)=S.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide?
The InChIKey is FYWTXKGUMQZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-13(2)7-9-6-10(15)8-14(9)5-3-4-11(12)16/h9-10,15H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide?
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide has a molecular weight of 245.39 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide is sourced from PubChem (CID 66055213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).