(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine

C15H23NO2S — CID 129429996

IUPAC(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
SMILESC[C@@H](Cc1ccccc1)CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-13(10-14-6-4-3-5-7-14)11-16(2)15-8-9-19(17,18)12-15/h3-7,13,15H,8-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyAMHRAJYPBBKZIT-ZFWWWQNUSA-N
MW281.42 g/mol
LogP1.98
Rot. Bonds5

About (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine

(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine (PubChem CID 129429996) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
PubChem CID129429996
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
SMILESC[C@@H](Cc1ccccc1)CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-13(10-14-6-4-3-5-7-14)11-16(2)15-8-9-19(17,18)12-15/h3-7,13,15H,8-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyAMHRAJYPBBKZIT-ZFWWWQNUSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 94394020
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017140
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
N-[benzyl(methyl)sulfamoyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 70755777

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine (CID 129429996) is (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine is C[C@@H](Cc1ccccc1)CN(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine?
The InChIKey is AMHRAJYPBBKZIT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-13(10-14-6-4-3-5-7-14)11-16(2)15-8-9-19(17,18)12-15/h3-7,13,15H,8-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine?
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine has a molecular weight of 281.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129429996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).