N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine

C12H12BrCl2NS2 — CID 107968705

IUPACN-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2NS2/c1-2-3-16-11(8-5-17-6-9(8)13)7-4-10(14)18-12(7)15/h4-6,11,16H,2-3H2,1H3
InChIKeyUEKGQXVVFAYIGB-UHFFFAOYSA-N
MW385.18 g/mol
LogP5.97
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine (PubChem CID 107968705) has the molecular formula C12H12BrCl2NS2 and a molecular weight of 385.18 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
PubChem CID107968705
Molecular FormulaC12H12BrCl2NS2
Molecular Weight385.18 g/mol
Exact Mass382.90
IUPAC NameN-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2NS2/c1-2-3-16-11(8-5-17-6-9(8)13)7-4-10(14)18-12(7)15/h4-6,11,16H,2-3H2,1H3
InChIKeyUEKGQXVVFAYIGB-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.18
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 107968400
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
N-[(2,5-dichlorothiophen-3-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 43497806
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 105010546
N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105166826
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
N-[(2,5-dichlorothiophen-3-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 43497750

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine (CID 107968705) is N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1cscc1Br)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is UEKGQXVVFAYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NS2/c1-2-3-16-11(8-5-17-6-9(8)13)7-4-10(14)18-12(7)15/h4-6,11,16H,2-3H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 385.18 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107968705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).