N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H21BrN2S2 — CID 82686861

IUPACN'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNC1CCCc2sc(Br)cc21)c1cccs1
InChIInChI=1S/C16H21BrN2S2/c1-19(2)13(15-7-4-8-20-15)10-18-12-5-3-6-14-11(12)9-16(17)21-14/h4,7-9,12-13,18H,3,5-6,10H2,1-2H3
InChIKeyDFWSMVKXOSALCV-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.84
Rot. Bonds5

About N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 82686861) has the molecular formula C16H21BrN2S2 and a molecular weight of 385.40 g/mol. Its IUPAC name is N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID82686861
Molecular FormulaC16H21BrN2S2
Molecular Weight385.40 g/mol
Exact Mass384.03
IUPAC NameN'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNC1CCCc2sc(Br)cc21)c1cccs1
InChIInChI=1S/C16H21BrN2S2/c1-19(2)13(15-7-4-8-20-15)10-18-12-5-3-6-14-11(12)9-16(17)21-14/h4,7-9,12-13,18H,3,5-6,10H2,1-2H3
InChIKeyDFWSMVKXOSALCV-UHFFFAOYSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2,3-dihydro-1H-inden-4-ol
CID 43637090
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
CID 106284632
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
N,N-dimethyl-N'-piperidin-4-yl-1-thiophen-2-ylethane-1,2-diamine
CID 54902452
N'-(4-ethylcyclohexyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43079511
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
N,N-dimethyl-N'-(1-oxothian-4-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 54981658
N,N-dimethyl-N'-(1-methylazepan-4-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 65071295
2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107411876
ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
CID 82690453
tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
CID 107247702

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 82686861) is N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)C(CNC1CCCc2sc(Br)cc21)c1cccs1.
What is the InChIKey of N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is DFWSMVKXOSALCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S2/c1-19(2)13(15-7-4-8-20-15)10-18-12-5-3-6-14-11(12)9-16(17)21-14/h4,7-9,12-13,18H,3,5-6,10H2,1-2H3.
What are the key properties of N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 385.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 82686861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).