3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol

C14H23NOS — CID 115225218

IUPAC3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
SMILESCOc1ccc(C)cc1CCN(C)CCCS
InChIInChI=1S/C14H23NOS/c1-12-5-6-14(16-3)13(11-12)7-9-15(2)8-4-10-17/h5-6,11,17H,4,7-10H2,1-3H3
InChIKeyTUITYEIMIDLIDI-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.80
Rot. Bonds7

About 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol

3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol (PubChem CID 115225218) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
PubChem CID115225218
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
SMILESCOc1ccc(C)cc1CCN(C)CCCS
InChIInChI=1S/C14H23NOS/c1-12-5-6-14(16-3)13(11-12)7-9-15(2)8-4-10-17/h5-6,11,17H,4,7-10H2,1-3H3
InChIKeyTUITYEIMIDLIDI-UHFFFAOYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylmethanediamine
CID 115226171
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
1-[[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242577
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
CID 117038554
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine
CID 115201513
N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 94272315
4-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutanamide
CID 115155476
3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol?
The IUPAC name of 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol (CID 115225218) is 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol is COc1ccc(C)cc1CCN(C)CCCS.
What is the InChIKey of 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol?
The InChIKey is TUITYEIMIDLIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12-5-6-14(16-3)13(11-12)7-9-15(2)8-4-10-17/h5-6,11,17H,4,7-10H2,1-3H3.
What are the key properties of 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol?
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol is sourced from PubChem (CID 115225218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).