N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine

C16H14BrCl2NS — CID 63805767

IUPACN-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(Cl)c(Sc2cc(Br)ccc2CNC2CC2)c1
InChIInChI=1S/C16H14BrCl2NS/c17-11-2-1-10(9-20-13-4-5-13)15(7-11)21-16-8-12(18)3-6-14(16)19/h1-3,6-8,13,20H,4-5,9H2
InChIKeyCWVTYJAYYHRORY-UHFFFAOYSA-N
MW403.17 g/mol
LogP6.16
Rot. Bonds5

About N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 63805767) has the molecular formula C16H14BrCl2NS and a molecular weight of 403.17 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID63805767
Molecular FormulaC16H14BrCl2NS
Molecular Weight403.17 g/mol
Exact Mass400.94
IUPAC NameN-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(Cl)c(Sc2cc(Br)ccc2CNC2CC2)c1
InChIInChI=1S/C16H14BrCl2NS/c17-11-2-1-10(9-20-13-4-5-13)15(7-11)21-16-8-12(18)3-6-14(16)19/h1-3,6-8,13,20H,4-5,9H2
InChIKeyCWVTYJAYYHRORY-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.17
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]cyclopropanamine
CID 114864888
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806540
N-[(4-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 114865036
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
N-[(5-bromo-2-chlorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122570
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
5-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804807

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 63805767) is N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is Clc1ccc(Cl)c(Sc2cc(Br)ccc2CNC2CC2)c1.
What is the InChIKey of N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is CWVTYJAYYHRORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NS/c17-11-2-1-10(9-20-13-4-5-13)15(7-11)21-16-8-12(18)3-6-14(16)19/h1-3,6-8,13,20H,4-5,9H2.
What are the key properties of N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 403.17 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).