N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

C12H20N2O2S2 — CID 55090191

IUPACN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1ccsc1
InChIInChI=1S/C12H20N2O2S2/c1-14(8-11-2-6-17-9-11)5-4-13-12-3-7-18(15,16)10-12/h2,6,9,12-13H,3-5,7-8,10H2,1H3
InChIKeyCPFGLACEHHGOHB-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.96
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 55090191) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID55090191
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1ccsc1
InChIInChI=1S/C12H20N2O2S2/c1-14(8-11-2-6-17-9-11)5-4-13-12-3-7-18(15,16)10-12/h2,6,9,12-13H,3-5,7-8,10H2,1H3
InChIKeyCPFGLACEHHGOHB-UHFFFAOYSA-N
XLogP0.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62556402
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62554573
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
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-cyclopropylethyl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560588
N'-methyl-N-prop-2-ynyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560587
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 62558264
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 63682211
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 55090191) is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is CN(CCNC1CCS(=O)(=O)C1)Cc1ccsc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is CPFGLACEHHGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-14(8-11-2-6-17-9-11)5-4-13-12-3-7-18(15,16)10-12/h2,6,9,12-13H,3-5,7-8,10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 288.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 55090191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).