3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine

C13H19ClN2O2S — CID 62979514

IUPAC3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
SMILESCC(c1cccc(Cl)c1)N(C)C1CS(=O)(=O)CC1N
InChIInChI=1S/C13H19ClN2O2S/c1-9(10-4-3-5-11(14)6-10)16(2)13-8-19(17,18)7-12(13)15/h3-6,9,12-13H,7-8,15H2,1-2H3
InChIKeyQYBHVOHEULKQHL-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.46
Rot. Bonds3

About 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine

3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine (PubChem CID 62979514) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
PubChem CID62979514
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
SMILESCC(c1cccc(Cl)c1)N(C)C1CS(=O)(=O)CC1N
InChIInChI=1S/C13H19ClN2O2S/c1-9(10-4-3-5-11(14)6-10)16(2)13-8-19(17,18)7-12(13)15/h3-6,9,12-13H,7-8,15H2,1-2H3
InChIKeyQYBHVOHEULKQHL-UHFFFAOYSA-N
XLogP1.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-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

2-[1-(3-chlorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 62980621
1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylcyclohexane-1,3-diamine
CID 79467961
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclobutan-1-amine
CID 80998947
N-[1-(3-chlorophenyl)ethyl]-N-methylazetidin-3-amine
CID 62979516
2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile
CID 62977935
4-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62979316
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
CID 47306886
N-[1-(3-chlorophenyl)ethyl]-N-methylsulfamoyl fluoride
CID 154879465
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine (CID 62979514) is 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine is CC(c1cccc(Cl)c1)N(C)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
The InChIKey is QYBHVOHEULKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-9(10-4-3-5-11(14)6-10)16(2)13-8-19(17,18)7-12(13)15/h3-6,9,12-13H,7-8,15H2,1-2H3.
What are the key properties of 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine?
3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine has a molecular weight of 302.83 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 62979514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).