N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine

C16H14Cl3NS — CID 114864936

IUPACN-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(CNC2CC2)c(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl3NS/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2
InChIKeyJKQNVIDURBJEHU-UHFFFAOYSA-N
MW358.72 g/mol
LogP6.05
Rot. Bonds5

About N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 114864936) has the molecular formula C16H14Cl3NS and a molecular weight of 358.72 g/mol. Its IUPAC name is N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID114864936
Molecular FormulaC16H14Cl3NS
Molecular Weight358.72 g/mol
Exact Mass356.99
IUPAC NameN-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(CNC2CC2)c(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl3NS/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2
InChIKeyJKQNVIDURBJEHU-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 114865036
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]cyclopropanamine
CID 114864888
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 114864238
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 106534221
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
N-[[4-chloro-2-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 114856520
N-[(3,4-dichlorophenyl)sulfanylmethyl]cyclopropanamine
CID 117032940
N-[[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 114855307
N-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65316304

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 114864936) is N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is Clc1ccc(CNC2CC2)c(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is JKQNVIDURBJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NS/c17-11-2-1-10(9-20-12-3-4-12)16(7-11)21-13-5-6-14(18)15(19)8-13/h1-2,5-8,12,20H,3-4,9H2.
What are the key properties of N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 358.72 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114864936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).