3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol

C15H25NOS — CID 115224842

IUPAC3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1ccc(CNCCCS)cc1C(C)(C)C
InChIInChI=1S/C15H25NOS/c1-15(2,3)13-10-12(6-7-14(13)17-4)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3
InChIKeyPVQVZIXLAUAZQM-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.40
Rot. Bonds6

About 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol

3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol (PubChem CID 115224842) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
PubChem CID115224842
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1ccc(CNCCCS)cc1C(C)(C)C
InChIInChI=1S/C15H25NOS/c1-15(2,3)13-10-12(6-7-14(13)17-4)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3
InChIKeyPVQVZIXLAUAZQM-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1,2-diol
CID 115122088
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228051
2-amino-N-[(3-tert-butyl-4-methoxyphenyl)methyl]acetamide
CID 96676289
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
CID 115224564

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol?
The IUPAC name of 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol (CID 115224842) is 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol.
What is the SMILES notation for 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol?
The canonical SMILES for 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol is COc1ccc(CNCCCS)cc1C(C)(C)C.
What is the InChIKey of 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol?
The InChIKey is PVQVZIXLAUAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-15(2,3)13-10-12(6-7-14(13)17-4)11-16-8-5-9-18/h6-7,10,16,18H,5,8-9,11H2,1-4H3.
What are the key properties of 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol?
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol has a molecular weight of 267.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol is sourced from PubChem (CID 115224842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).