[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol

C12H19NO3S — CID 115228309

IUPAC[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
SMILESCOc1cc(OC)c(OC)cc1CCNCS
InChIInChI=1S/C12H19NO3S/c1-14-10-7-12(16-3)11(15-2)6-9(10)4-5-13-8-17/h6-7,13,17H,4-5,8H2,1-3H3
InChIKeyAWTMXRUCOGDPRE-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.73
Rot. Bonds7

About [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol

[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol (PubChem CID 115228309) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
PubChem CID115228309
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
SMILESCOc1cc(OC)c(OC)cc1CCNCS
InChIInChI=1S/C12H19NO3S/c1-14-10-7-12(16-3)11(15-2)6-9(10)4-5-13-8-17/h6-7,13,17H,4-5,8H2,1-3H3
InChIKeyAWTMXRUCOGDPRE-UHFFFAOYSA-N
XLogP1.73
TPSA39.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
N-ethyl-2-(2-ethyl-4,5-dimethoxyphenyl)ethanamine
CID 143866494
1-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
[2-(3,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228320
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N-ethylethane-1,2-diamine
CID 115206014
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
N'-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227195
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188

Frequently Asked Questions

What is the IUPAC name of [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol?
The IUPAC name of [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol (CID 115228309) is [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol is COc1cc(OC)c(OC)cc1CCNCS.
What is the InChIKey of [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol?
The InChIKey is AWTMXRUCOGDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-14-10-7-12(16-3)11(15-2)6-9(10)4-5-13-8-17/h6-7,13,17H,4-5,8H2,1-3H3.
What are the key properties of [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol?
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol has a molecular weight of 257.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol is sourced from PubChem (CID 115228309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).