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

C16H14Cl3NS — CID 81160799

IUPACN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1Cl
InChIInChI=1S/C16H14Cl3NS/c17-13-5-4-12(8-14(13)18)21-16-6-1-10(7-15(16)19)9-20-11-2-3-11/h1,4-8,11,20H,2-3,9H2
InChIKeyDCHLUVLQFDMJTO-UHFFFAOYSA-N
MW358.72 g/mol
LogP6.05
Rot. Bonds5

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

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 81160799) has the molecular formula C16H14Cl3NS and a molecular weight of 358.72 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID81160799
Molecular FormulaC16H14Cl3NS
Molecular Weight358.72 g/mol
Exact Mass356.99
IUPAC NameN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESClc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1Cl
InChIInChI=1S/C16H14Cl3NS/c17-13-5-4-12(8-14(13)18)21-16-6-1-10(7-15(16)19)9-20-11-2-3-11/h1,4-8,11,20H,2-3,9H2
InChIKeyDCHLUVLQFDMJTO-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-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108
N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159406
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
4-N-[(3,4-dichlorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313670
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 106534221
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[(3,4-dichlorophenyl)methyl]cyclooctanamine;hydrochloride
CID 17331622
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 81160799) is N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is Clc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is DCHLUVLQFDMJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NS/c17-13-5-4-12(8-14(13)18)21-16-6-1-10(7-15(16)19)9-20-11-2-3-11/h1,4-8,11,20H,2-3,9H2.
What are the key properties of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(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-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81160799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).