2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide

C16H24N2S — CID 65248920

IUPAC2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide
SMILESCC(C)(CCN1CCC(c2ccccc2)C1)C(N)=S
InChIInChI=1S/C16H24N2S/c1-16(2,15(17)19)9-11-18-10-8-14(12-18)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H2,17,19)
InChIKeyAMHCIVYAXFRONH-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.18
Rot. Bonds5

About 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide

2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide (PubChem CID 65248920) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide
PubChem CID65248920
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide
SMILESCC(C)(CCN1CCC(c2ccccc2)C1)C(N)=S
InChIInChI=1S/C16H24N2S/c1-16(2,15(17)19)9-11-18-10-8-14(12-18)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H2,17,19)
InChIKeyAMHCIVYAXFRONH-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanimidamide
CID 65252705
2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butan-1-amine
CID 65247484
2-amino-2-methyl-4-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 62131421
2,2-dimethyl-5-(3-phenylpyrrolidin-1-yl)pentanimidamide
CID 65258381
2-amino-2-methyl-5-(3-phenylpyrrolidin-1-yl)pentanamide
CID 62131244
2,2-dimethyl-5-(3-phenylpyrrolidin-1-yl)pentan-1-amine
CID 65254158
2-methyl-2-(methylamino)-5-(3-phenylpyrrolidin-1-yl)pentanamide
CID 62131245
3,3-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]butan-1-amine
CID 62559929
2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]propan-2-amine
CID 55069157
2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
CID 79174883
2-amino-2-methyl-6-(3-phenylpyrrolidin-1-yl)hexanenitrile
CID 62132130
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide (CID 65248920) is 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide is CC(C)(CCN1CCC(c2ccccc2)C1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide?
The InChIKey is AMHCIVYAXFRONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-16(2,15(17)19)9-11-18-10-8-14(12-18)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H2,17,19).
What are the key properties of 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide?
2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide has a molecular weight of 276.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide is sourced from PubChem (CID 65248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).