[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol

C14H23NS — CID 115228378

IUPAC[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
SMILESCC(C)Cc1ccc(CCN(C)CS)cc1
InChIInChI=1S/C14H23NS/c1-12(2)10-14-6-4-13(5-7-14)8-9-15(3)11-16/h4-7,12,16H,8-11H2,1-3H3
InChIKeyQNABHIWXBLIOQW-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.25
Rot. Bonds6

About [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol

[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol (PubChem CID 115228378) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
PubChem CID115228378
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
SMILESCC(C)Cc1ccc(CCN(C)CS)cc1
InChIInChI=1S/C14H23NS/c1-12(2)10-14-6-4-13(5-7-14)8-9-15(3)11-16/h4-7,12,16H,8-11H2,1-3H3
InChIKeyQNABHIWXBLIOQW-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(chloromethyl)-N-methyl-2-[4-(2-methylpropyl)phenyl]ethanamine
CID 115263477
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
N-methyl-N-[2-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 115191266
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
CID 115223767
2-[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]propanenitrile
CID 115130496
4-[2-[N-methyl-4-(2-methylpropyl)anilino]ethyl]aniline
CID 139610100
[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol
CID 115228386
[2-[4-(2-methylpropyl)phenyl]ethylamino]methanethiol
CID 115228211
N-[2-[4-[2-[amino(methyl)amino]ethyl]phenyl]ethyl]-N,2-dimethylpropan-1-amine
CID 155582548
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
[methyl-[2-(6-methylnaphthalen-2-yl)ethyl]amino]methanethiol
CID 115228492
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]ethanol
CID 110921350

Frequently Asked Questions

What is the IUPAC name of [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol?
The IUPAC name of [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol (CID 115228378) is [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol.
What is the SMILES notation for [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol?
The canonical SMILES for [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol is CC(C)Cc1ccc(CCN(C)CS)cc1.
What is the InChIKey of [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol?
The InChIKey is QNABHIWXBLIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-12(2)10-14-6-4-13(5-7-14)8-9-15(3)11-16/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol?
[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol has a molecular weight of 237.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol is sourced from PubChem (CID 115228378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).