N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine

C16H26N2O2S — CID 62628744

IUPACN'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine
SMILESCNC(CCN(C)C1CCS(=O)(=O)C1)c1ccccc1C
InChIInChI=1S/C16H26N2O2S/c1-13-6-4-5-7-15(13)16(17-2)8-10-18(3)14-9-11-21(19,20)12-14/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyBASYLQIXLGPJBX-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.76
Rot. Bonds6

About N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine

N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine (PubChem CID 62628744) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine
PubChem CID62628744
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine
SMILESCNC(CCN(C)C1CCS(=O)(=O)C1)c1ccccc1C
InChIInChI=1S/C16H26N2O2S/c1-13-6-4-5-7-15(13)16(17-2)8-10-18(3)14-9-11-21(19,20)12-14/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyBASYLQIXLGPJBX-UHFFFAOYSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylpiperidin-4-yl)propane-1,3-diamine
CID 62630412
1-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62619786
2-[cyclopentyl-[3-(methylamino)-3-(2-methylphenyl)propyl]amino]ethanol
CID 62631147
N-ethyl-N'-methyl-1-(2-methylphenyl)-N'-(oxan-4-yl)propane-1,3-diamine
CID 62629425
N,N'-dimethyl-1-(2-methylphenyl)-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62630443
N-(3,3-diethoxypropyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 63628945
N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112664920
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
3-[methyl(oxolan-3-yl)amino]-1-(2-methylphenyl)propan-1-ol
CID 82754684
N-methyl-1,1-dioxo-N-[2-[1-(propylamino)ethyl]phenyl]thiolan-3-amine
CID 43648827
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine (CID 62628744) is N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine is CNC(CCN(C)C1CCS(=O)(=O)C1)c1ccccc1C.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine?
The InChIKey is BASYLQIXLGPJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-6-4-5-7-15(13)16(17-2)8-10-18(3)14-9-11-21(19,20)12-14/h4-7,14,16-17H,8-12H2,1-3H3.
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine?
N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine has a molecular weight of 310.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 62628744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).