N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

C13H17BrN2S2 — CID 62560033

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNCc1cc(Br)cs1)Cc1ccsc1
InChIInChI=1S/C13H17BrN2S2/c1-16(8-11-2-5-17-9-11)4-3-15-7-13-6-12(14)10-18-13/h2,5-6,9-10,15H,3-4,7-8H2,1H3
InChIKeyOAPCVRABALFBDX-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.79
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 62560033) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID62560033
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNCc1cc(Br)cs1)Cc1ccsc1
InChIInChI=1S/C13H17BrN2S2/c1-16(8-11-2-5-17-9-11)4-3-15-7-13-6-12(14)10-18-13/h2,5-6,9-10,15H,3-4,7-8H2,1H3
InChIKeyOAPCVRABALFBDX-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62557238
N'-methyl-N-prop-2-ynyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560587
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
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-methylphenyl)ethane-1,2-diamine
CID 55089292
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
N'-methyl-N-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 61386692
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62556925
3-bromo-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 61286719
N'-methyl-N-(3-propan-2-yloxypropyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090335

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 62560033) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is CN(CCNCc1cc(Br)cs1)Cc1ccsc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is OAPCVRABALFBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c1-16(8-11-2-5-17-9-11)4-3-15-7-13-6-12(14)10-18-13/h2,5-6,9-10,15H,3-4,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 345.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62560033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).