N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine

C15H24N2O2S — CID 62556402

IUPACN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)CCNC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H24N2O2S/c1-13-4-3-5-14(10-13)11-17(2)8-7-16-15-6-9-20(18,19)12-15/h3-5,10,15-16H,6-9,11-12H2,1-2H3
InChIKeyWDOVPUUZWZXONR-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.20
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine (PubChem CID 62556402) 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'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
PubChem CID62556402
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)CCNC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H24N2O2S/c1-13-4-3-5-14(10-13)11-17(2)8-7-16-15-6-9-20(18,19)12-15/h3-5,10,15-16H,6-9,11-12H2,1-2H3
InChIKeyWDOVPUUZWZXONR-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090191
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62554573
N-(cyclopropylmethyl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 55070888
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 62556064
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62555793
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N'-methyl-N'-[(3-methylphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61411868
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine (CID 62556402) is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine is Cc1cccc(CN(C)CCNC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is WDOVPUUZWZXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-13-4-3-5-14(10-13)11-17(2)8-7-16-15-6-9-20(18,19)12-15/h3-5,10,15-16H,6-9,11-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 1.20, 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'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62556402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).