2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol

C12H19NO2S — CID 115223827

IUPAC2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
SMILESCOc1cc(C)c(N(C)CCS)cc1OC
InChIInChI=1S/C12H19NO2S/c1-9-7-11(14-3)12(15-4)8-10(9)13(2)5-6-16/h7-8,16H,5-6H2,1-4H3
InChIKeyCRUJFRMMJNIKBX-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.38
Rot. Bonds5

About 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol

2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol (PubChem CID 115223827) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol.

Molecular Properties

Compound Name2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
PubChem CID115223827
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
SMILESCOc1cc(C)c(N(C)CCS)cc1OC
InChIInChI=1S/C12H19NO2S/c1-9-7-11(14-3)12(15-4)8-10(9)13(2)5-6-16/h7-8,16H,5-6H2,1-4H3
InChIKeyCRUJFRMMJNIKBX-UHFFFAOYSA-N
XLogP2.38
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
CID 115223892
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
CID 115223814
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol
CID 115122024
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
CID 115223816
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N'-methylethane-1,2-diamine
CID 96674273

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol?
The IUPAC name of 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol (CID 115223827) is 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol.
What is the SMILES notation for 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol?
The canonical SMILES for 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol is COc1cc(C)c(N(C)CCS)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol?
The InChIKey is CRUJFRMMJNIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-7-11(14-3)12(15-4)8-10(9)13(2)5-6-16/h7-8,16H,5-6H2,1-4H3.
What are the key properties of 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol?
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol has a molecular weight of 241.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol is sourced from PubChem (CID 115223827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).