3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide

C10H21N3S — CID 81464002

IUPAC3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
SMILESCC1CN(CCC(N)=S)CC1N(C)C
InChIInChI=1S/C10H21N3S/c1-8-6-13(5-4-10(11)14)7-9(8)12(2)3/h8-9H,4-7H2,1-3H3,(H2,11,14)
InChIKeyYYOJDCIDKBGMSE-UHFFFAOYSA-N
MW215.37 g/mol
LogP0.54
Rot. Bonds4

About 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide

3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide (PubChem CID 81464002) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
PubChem CID81464002
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
SMILESCC1CN(CCC(N)=S)CC1N(C)C
InChIInChI=1S/C10H21N3S/c1-8-6-13(5-4-10(11)14)7-9(8)12(2)3/h8-9H,4-7H2,1-3H3,(H2,11,14)
InChIKeyYYOJDCIDKBGMSE-UHFFFAOYSA-N
XLogP0.54
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide?
The IUPAC name of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide (CID 81464002) is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide.
What is the SMILES notation for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide?
The canonical SMILES for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide is CC1CN(CCC(N)=S)CC1N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide?
The InChIKey is YYOJDCIDKBGMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-8-6-13(5-4-10(11)14)7-9(8)12(2)3/h8-9H,4-7H2,1-3H3,(H2,11,14).
What are the key properties of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide?
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide has a molecular weight of 215.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide is sourced from PubChem (CID 81464002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).