N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

C11H19BrN2O2S2 — CID 79859514

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCc1cc(Br)cs1)CCS(C)(=O)=O
InChIInChI=1S/C11H19BrN2O2S2/c1-14(5-6-18(2,15)16)4-3-13-8-11-7-10(12)9-17-11/h7,9,13H,3-6,8H2,1-2H3
InChIKeyZXKBYMJKRZQKHI-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.58
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 79859514) has the molecular formula C11H19BrN2O2S2 and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID79859514
Molecular FormulaC11H19BrN2O2S2
Molecular Weight355.32 g/mol
Exact Mass354.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCc1cc(Br)cs1)CCS(C)(=O)=O
InChIInChI=1S/C11H19BrN2O2S2/c1-14(5-6-18(2,15)16)4-3-13-8-11-7-10(12)9-17-11/h7,9,13H,3-6,8H2,1-2H3
InChIKeyZXKBYMJKRZQKHI-UHFFFAOYSA-N
XLogP1.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560033
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62557238
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55089292
N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82944029
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 79859514) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is CN(CCNCc1cc(Br)cs1)CCS(C)(=O)=O.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is ZXKBYMJKRZQKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O2S2/c1-14(5-6-18(2,15)16)4-3-13-8-11-7-10(12)9-17-11/h7,9,13H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 355.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79859514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).