4-[2-(methylaminosulfanyl)ethyl]aniline

C9H14N2S — CID 142803356

IUPAC4-[2-(methylaminosulfanyl)ethyl]aniline
SMILESCNSCCc1ccc(N)cc1
InChIInChI=1S/C9H14N2S/c1-11-12-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7,10H2,1H3
InChIKeyIARWONSAMHRUFP-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.68
Rot. Bonds4

About 4-[2-(methylaminosulfanyl)ethyl]aniline

4-[2-(methylaminosulfanyl)ethyl]aniline (PubChem CID 142803356) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-[2-(methylaminosulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(methylaminosulfanyl)ethyl]aniline
PubChem CID142803356
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4-[2-(methylaminosulfanyl)ethyl]aniline
SMILESCNSCCc1ccc(N)cc1
InChIInChI=1S/C9H14N2S/c1-11-12-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7,10H2,1H3
InChIKeyIARWONSAMHRUFP-UHFFFAOYSA-N
XLogP1.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
CID 107770408
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 43519822
4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66102649
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[2-(methoxyamino)ethyl]aniline
CID 143701980
4-(2-trimethylsilylethyl)aniline
CID 68551367
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
CID 143562665

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylaminosulfanyl)ethyl]aniline?
The IUPAC name of 4-[2-(methylaminosulfanyl)ethyl]aniline (CID 142803356) is 4-[2-(methylaminosulfanyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(methylaminosulfanyl)ethyl]aniline?
The canonical SMILES for 4-[2-(methylaminosulfanyl)ethyl]aniline is CNSCCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(methylaminosulfanyl)ethyl]aniline?
The InChIKey is IARWONSAMHRUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-11-12-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7,10H2,1H3.
What are the key properties of 4-[2-(methylaminosulfanyl)ethyl]aniline?
4-[2-(methylaminosulfanyl)ethyl]aniline has a molecular weight of 182.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylaminosulfanyl)ethyl]aniline is sourced from PubChem (CID 142803356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).