2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol

C13H21NS — CID 115223767

IUPAC2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
SMILESCC(C)Cc1ccc(N(C)CCS)cc1
InChIInChI=1S/C13H21NS/c1-11(2)10-12-4-6-13(7-5-12)14(3)8-9-15/h4-7,11,15H,8-10H2,1-3H3
InChIKeySZEHJMIRCPAKMB-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.25
Rot. Bonds5

About 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol

2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol (PubChem CID 115223767) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol.

Molecular Properties

Compound Name2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
PubChem CID115223767
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
SMILESCC(C)Cc1ccc(N(C)CCS)cc1
InChIInChI=1S/C13H21NS/c1-11(2)10-12-4-6-13(7-5-12)14(3)8-9-15/h4-7,11,15H,8-10H2,1-3H3
InChIKeySZEHJMIRCPAKMB-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol 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-methyl-4-(2-methylpropyl)anilino]methanol
CID 115228791
4-[2-[N-methyl-4-(2-methylpropyl)anilino]ethyl]aniline
CID 139610100
2-methyl-1-[N-methyl-4-(2-methylpropyl)anilino]propan-2-ol
CID 115136839
[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
CID 115228378
4-(2-methylpropyl)-N-[4-(2-methylpropyl)phenyl]-N-propan-2-ylaniline
CID 170058687
ethane;4-(2-methylpropyl)benzenethiol
CID 143751683
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
4-[[N-methyl-4-(2-methylpropyl)anilino]methyl]benzaldehyde
CID 87614730
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
CID 115253625
[4-(2-methylpropyl)phenyl]methylphosphane
CID 69020974
N-methyl-4-(2-methylpropyl)-N-(piperidin-4-ylmethyl)aniline
CID 115209862

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol?
The IUPAC name of 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol (CID 115223767) is 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol.
What is the SMILES notation for 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol?
The canonical SMILES for 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol is CC(C)Cc1ccc(N(C)CCS)cc1.
What is the InChIKey of 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol?
The InChIKey is SZEHJMIRCPAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2)10-12-4-6-13(7-5-12)14(3)8-9-15/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol?
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol has a molecular weight of 223.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol is sourced from PubChem (CID 115223767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).