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

C15H24N2O2S — CID 62556064

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
SMILESCCc1ccc(N(C)CCNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H24N2O2S/c1-3-13-4-6-15(7-5-13)17(2)10-9-16-14-8-11-20(18,19)12-14/h4-7,14,16H,3,8-12H2,1-2H3
InChIKeyZQSSPCSONKJHHP-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.46
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine (PubChem CID 62556064) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
PubChem CID62556064
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
SMILESCCc1ccc(N(C)CCNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H24N2O2S/c1-3-13-4-6-15(7-5-13)17(2)10-9-16-14-8-11-20(18,19)12-14/h4-7,14,16H,3,8-12H2,1-2H3
InChIKeyZQSSPCSONKJHHP-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N'-methyl-N'-(4-propylphenyl)ethane-1,2-diamine
CID 115206831
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62556402
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090191
N'-(4-ethylphenyl)-N'-methyl-N-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63502730
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 62558264
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
N-(dicyclopropylmethyl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 62553647
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62555793
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
CID 60633976
N-(4-ethylphenyl)-1,1-dioxothian-4-amine
CID 43511548
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62554573

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine (CID 62556064) is N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine is CCc1ccc(N(C)CCNC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine?
The InChIKey is ZQSSPCSONKJHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-13-4-6-15(7-5-13)17(2)10-9-16-14-8-11-20(18,19)12-14/h4-7,14,16H,3,8-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 1.46, 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'-(4-ethylphenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62556064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).