N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H16Cl3NS — CID 81159693

IUPACN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H16Cl3NS/c1-2-7-20-10-11-3-6-16(15(19)8-11)21-12-4-5-13(17)14(18)9-12/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyWRURDCRRXISXBN-UHFFFAOYSA-N
MW360.74 g/mol
LogP6.30
Rot. Bonds6

About N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 81159693) has the molecular formula C16H16Cl3NS and a molecular weight of 360.74 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID81159693
Molecular FormulaC16H16Cl3NS
Molecular Weight360.74 g/mol
Exact Mass359.01
IUPAC NameN-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H16Cl3NS/c1-2-7-20-10-11-3-6-16(15(19)8-11)21-12-4-5-13(17)14(18)9-12/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyWRURDCRRXISXBN-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926626
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 81159566
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 81159693) is N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2ccc(Cl)c(Cl)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is WRURDCRRXISXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NS/c1-2-7-20-10-11-3-6-16(15(19)8-11)21-12-4-5-13(17)14(18)9-12/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 360.74 g/mol, XLogP of 6.30, 6 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]propan-1-amine is sourced from PubChem (CID 81159693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).