N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine

C14H22N2O2S — CID 43648677

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-11-3-5-12(6-4-11)14(9-15)16(2)13-7-8-19(17,18)10-13/h3-6,13-14H,7-10,15H2,1-2H3
InChIKeyNRRMWWZBWUGLOV-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.11
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 43648677) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
PubChem CID43648677
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-11-3-5-12(6-4-11)14(9-15)16(2)13-7-8-19(17,18)10-13/h3-6,13-14H,7-10,15H2,1-2H3
InChIKeyNRRMWWZBWUGLOV-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
N-cyclopropyl-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43264750
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
CID 82981785
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571747
1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 62699057
1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 43648660
2-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666510
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
N-methyl-N-(2-methylcyclohexyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 55005212

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine (CID 43648677) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(C(CN)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is NRRMWWZBWUGLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-3-5-12(6-4-11)14(9-15)16(2)13-7-8-19(17,18)10-13/h3-6,13-14H,7-10,15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 282.41 g/mol, XLogP of 1.11, 4 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-methyl-1-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 43648677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).