3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol

C13H21NOS — CID 115224602

IUPAC3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
SMILESCOc1c(C)cc(NCCCS)c(C)c1C
InChIInChI=1S/C13H21NOS/c1-9-8-12(14-6-5-7-16)10(2)11(3)13(9)15-4/h8,14,16H,5-7H2,1-4H3
InChIKeyLKYBONJJBASBLI-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol

3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol (PubChem CID 115224602) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
PubChem CID115224602
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
SMILESCOc1c(C)cc(NCCCS)c(C)c1C
InChIInChI=1S/C13H21NOS/c1-9-8-12(14-6-5-7-16)10(2)11(3)13(9)15-4/h8,14,16H,5-7H2,1-4H3
InChIKeyLKYBONJJBASBLI-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(methoxymethyl)-2,3,5-trimethylaniline
CID 115258230
N-cyclopropyl-N'-(4-methoxy-2,3,5-trimethylphenyl)ethane-1,2-diamine
CID 115206741
1-N-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropane-1,2-diamine
CID 115135651
methyl 2-(4-methoxy-2,3,5-trimethylanilino)acetate
CID 115232672
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
CID 115224564
2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
CID 115240470
3-(4-methoxy-2,3,5-trimethylanilino)-3-methylbutan-1-ol
CID 115133837
N-(4-methoxy-2,3,5-trimethylphenyl)-3-(methylamino)propanamide
CID 96676162
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
CID 115127764

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol?
The IUPAC name of 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol (CID 115224602) is 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol.
What is the SMILES notation for 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol?
The canonical SMILES for 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol is COc1c(C)cc(NCCCS)c(C)c1C.
What is the InChIKey of 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol?
The InChIKey is LKYBONJJBASBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9-8-12(14-6-5-7-16)10(2)11(3)13(9)15-4/h8,14,16H,5-7H2,1-4H3.
What are the key properties of 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol?
3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol has a molecular weight of 239.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol is sourced from PubChem (CID 115224602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).