1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine

C14H22N2O2S — CID 55017140

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
SMILESCC(N)C(c1ccccc1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O2S/c1-11(15)14(12-6-4-3-5-7-12)16(2)13-8-9-19(17,18)10-13/h3-7,11,13-14H,8-10,15H2,1-2H3
InChIKeyOVAIRYWVDSKCAH-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.19
Rot. Bonds4

About 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine

1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine (PubChem CID 55017140) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
PubChem CID55017140
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
SMILESCC(N)C(c1ccccc1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O2S/c1-11(15)14(12-6-4-3-5-7-12)16(2)13-8-9-19(17,18)10-13/h3-7,11,13-14H,8-10,15H2,1-2H3
InChIKeyOVAIRYWVDSKCAH-UHFFFAOYSA-N
XLogP1.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
CID 9445960
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine (CID 55017140) is 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine is CC(N)C(c1ccccc1)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine?
The InChIKey is OVAIRYWVDSKCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11(15)14(12-6-4-3-5-7-12)16(2)13-8-9-19(17,18)10-13/h3-7,11,13-14H,8-10,15H2,1-2H3.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine has a molecular weight of 282.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine is sourced from PubChem (CID 55017140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).