N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine

C14H15BrClNS2 — CID 103289929

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
SMILESClc1ccccc1CSCCNCc1cc(Br)cs1
InChIInChI=1S/C14H15BrClNS2/c15-12-7-13(19-10-12)8-17-5-6-18-9-11-3-1-2-4-14(11)16/h1-4,7,10,17H,5-6,8-9H2
InChIKeySRUJDVAWVKSMTE-UHFFFAOYSA-N
MW376.77 g/mol
LogP5.19
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine (PubChem CID 103289929) has the molecular formula C14H15BrClNS2 and a molecular weight of 376.77 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
PubChem CID103289929
Molecular FormulaC14H15BrClNS2
Molecular Weight376.77 g/mol
Exact Mass374.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
SMILESClc1ccccc1CSCCNCc1cc(Br)cs1
InChIInChI=1S/C14H15BrClNS2/c15-12-7-13(19-10-12)8-17-5-6-18-9-11-3-1-2-4-14(11)16/h1-4,7,10,17H,5-6,8-9H2
InChIKeySRUJDVAWVKSMTE-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.77
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927
1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 79420026
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911495
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 60975561
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
CID 62577196
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine (CID 103289929) is N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine is Clc1ccccc1CSCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The InChIKey is SRUJDVAWVKSMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS2/c15-12-7-13(19-10-12)8-17-5-6-18-9-11-3-1-2-4-14(11)16/h1-4,7,10,17H,5-6,8-9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine has a molecular weight of 376.77 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 103289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).