N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine

C16H15BrClNS — CID 81160108

IUPACN-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C16H15BrClNS/c17-12-2-1-3-14(9-12)20-16-7-4-11(8-15(16)18)10-19-13-5-6-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyFCEKZBYFPFICNC-UHFFFAOYSA-N
MW368.73 g/mol
LogP5.51
Rot. Bonds5

About N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine

N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine (PubChem CID 81160108) has the molecular formula C16H15BrClNS and a molecular weight of 368.73 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
PubChem CID81160108
Molecular FormulaC16H15BrClNS
Molecular Weight368.73 g/mol
Exact Mass366.98
IUPAC NameN-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C16H15BrClNS/c17-12-2-1-3-14(9-12)20-16-7-4-11(8-15(16)18)10-19-13-5-6-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyFCEKZBYFPFICNC-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.73
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159406
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
CID 81155198
N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66349269
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
N-[(3-bromophenyl)methyl]oxepan-4-amine
CID 65081407

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine (CID 81160108) is N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine is Clc1cc(CNC2CC2)ccc1Sc1cccc(Br)c1.
What is the InChIKey of N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine?
The InChIKey is FCEKZBYFPFICNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNS/c17-12-2-1-3-14(9-12)20-16-7-4-11(8-15(16)18)10-19-13-5-6-13/h1-4,7-9,13,19H,5-6,10H2.
What are the key properties of N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine?
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine has a molecular weight of 368.73 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81160108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).