2-[(4-methylphenyl)methylamino]ethanethiol

C10H15NS — CID 14306202

IUPAC2-[(4-methylphenyl)methylamino]ethanethiol
SMILESCc1ccc(CNCCS)cc1
InChIInChI=1S/C10H15NS/c1-9-2-4-10(5-3-9)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
InChIKeyOFACHFZYILLIOV-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.01
Rot. Bonds4

About 2-[(4-methylphenyl)methylamino]ethanethiol

2-[(4-methylphenyl)methylamino]ethanethiol (PubChem CID 14306202) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]ethanethiol
PubChem CID14306202
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-[(4-methylphenyl)methylamino]ethanethiol
SMILESCc1ccc(CNCCS)cc1
InChIInChI=1S/C10H15NS/c1-9-2-4-10(5-3-9)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
InChIKeyOFACHFZYILLIOV-UHFFFAOYSA-N
XLogP2.01
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
2-[(4-fluorophenyl)methylamino]ethanethiol
CID 83960596
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
2-(methylideneamino)-N-[(4-methylphenyl)methyl]ethanamine
CID 153375175
N-[[2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 54443276
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
2-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 144851881
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)ethanamine
CID 115213247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(4-methylphenyl)methylamino]ethanethiol (CID 14306202) is 2-[(4-methylphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]ethanethiol is Cc1ccc(CNCCS)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]ethanethiol?
The InChIKey is OFACHFZYILLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-9-2-4-10(5-3-9)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]ethanethiol?
2-[(4-methylphenyl)methylamino]ethanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]ethanethiol is sourced from PubChem (CID 14306202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).