N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline

C16H18ClNS — CID 114791937

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline
SMILESCc1ccccc1NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-13-4-2-3-5-16(13)18-10-11-19-12-14-6-8-15(17)9-7-14/h2-9,18H,10-12H2,1H3
InChIKeyYSQSXVZUHKKMTP-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.99
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline (PubChem CID 114791937) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline
PubChem CID114791937
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline
SMILESCc1ccccc1NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNS/c1-13-4-2-3-5-16(13)18-10-11-19-12-14-6-8-15(17)9-7-14/h2-9,18H,10-12H2,1H3
InChIKeyYSQSXVZUHKKMTP-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.99
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

3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
N-[2-(2-methoxyethylsulfanyl)ethyl]-2-methylaniline
CID 62576577
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
2-methyl-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194770
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-methylaniline
CID 62577630
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline (CID 114791937) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline is Cc1ccccc1NCCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline?
The InChIKey is YSQSXVZUHKKMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-13-4-2-3-5-16(13)18-10-11-19-12-14-6-8-15(17)9-7-14/h2-9,18H,10-12H2,1H3.
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline has a molecular weight of 291.85 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline is sourced from PubChem (CID 114791937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).