N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine

C15H24N2O2S — CID 43648601

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
SMILESCCc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H24N2O2S/c1-3-12-4-6-13(7-5-12)15(10-16)17(2)14-8-9-20(18,19)11-14/h4-7,14-15H,3,8-11,16H2,1-2H3
InChIKeyULFDXCZFDSGCBR-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.37
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine (PubChem CID 43648601) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
PubChem CID43648601
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
SMILESCCc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H24N2O2S/c1-3-12-4-6-13(7-5-12)15(10-16)17(2)14-8-9-20(18,19)11-14/h4-7,14-15H,3,8-11,16H2,1-2H3
InChIKeyULFDXCZFDSGCBR-UHFFFAOYSA-N
XLogP1.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
CID 82981785
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571747
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 43648660
1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 62699057
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
N-cyclohexyl-N-ethyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 43078748

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine (CID 43648601) is N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine is CCc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is ULFDXCZFDSGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-12-4-6-13(7-5-12)15(10-16)17(2)14-8-9-20(18,19)11-14/h4-7,14-15H,3,8-11,16H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 1.37, 5 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)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 43648601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).