3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide

C14H21N3O2S — CID 64537074

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H21N3O2S/c1-17(12-7-8-20(18,19)10-12)9-13(14(15)16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H3,15,16)
InChIKeyAKFMORWCDQVYAV-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.83
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide (PubChem CID 64537074) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
PubChem CID64537074
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H21N3O2S/c1-17(12-7-8-20(18,19)10-12)9-13(14(15)16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H3,15,16)
InChIKeyAKFMORWCDQVYAV-UHFFFAOYSA-N
XLogP0.83
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(oxan-4-yl)amino]-2-phenylpropanimidamide
CID 64536474
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017140
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
3-[methyl(pentyl)amino]-2-phenylpropanimidamide
CID 64536672

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide (CID 64537074) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide is [H]/N=C(\N)C(CN(C)C1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide?
The InChIKey is AKFMORWCDQVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-17(12-7-8-20(18,19)10-12)9-13(14(15)16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H3,15,16).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide has a molecular weight of 295.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide is sourced from PubChem (CID 64537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).