(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide

C13H20N2OS — CID 70921622

IUPAC(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide
SMILESCN[C@@H](CSc1ccccc1)CC(=O)N(C)C
InChIInChI=1S/C13H20N2OS/c1-14-11(9-13(16)15(2)3)10-17-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t11-/m1/s1
InChIKeyMIAHUBLQKQCPEG-LLVKDONJSA-N
MW252.38 g/mol
LogP1.85
Rot. Bonds6

About (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide

(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide (PubChem CID 70921622) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide
PubChem CID70921622
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide
SMILESCN[C@@H](CSc1ccccc1)CC(=O)N(C)C
InChIInChI=1S/C13H20N2OS/c1-14-11(9-13(16)15(2)3)10-17-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t11-/m1/s1
InChIKeyMIAHUBLQKQCPEG-LLVKDONJSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide?
The IUPAC name of (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide (CID 70921622) is (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide.
What is the SMILES notation for (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide?
The canonical SMILES for (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide is CN[C@@H](CSc1ccccc1)CC(=O)N(C)C.
What is the InChIKey of (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide?
The InChIKey is MIAHUBLQKQCPEG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-14-11(9-13(16)15(2)3)10-17-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide?
(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide has a molecular weight of 252.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 70921622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).