[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol

C14H23NOS — CID 115228051

IUPAC[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1ccc(CN(C)CS)cc1C(C)(C)C
InChIInChI=1S/C14H23NOS/c1-14(2,3)12-8-11(9-15(4)10-17)6-7-13(12)16-5/h6-8,17H,9-10H2,1-5H3
InChIKeyQQLAJEOFUYLMLK-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.31
Rot. Bonds4

About [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol

[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol (PubChem CID 115228051) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
PubChem CID115228051
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1ccc(CN(C)CS)cc1C(C)(C)C
InChIInChI=1S/C14H23NOS/c1-14(2,3)12-8-11(9-15(4)10-17)6-7-13(12)16-5/h6-8,17H,9-10H2,1-5H3
InChIKeyQQLAJEOFUYLMLK-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]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

2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223039
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetamide
CID 115259966
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226184
N-[(3-tert-butyl-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 115139923
N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
CID 115262355
[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228081
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224842
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195

Frequently Asked Questions

What is the IUPAC name of [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol (CID 115228051) is [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol is COc1ccc(CN(C)CS)cc1C(C)(C)C.
What is the InChIKey of [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol?
The InChIKey is QQLAJEOFUYLMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)12-8-11(9-15(4)10-17)6-7-13(12)16-5/h6-8,17H,9-10H2,1-5H3.
What are the key properties of [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol?
[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol has a molecular weight of 253.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).