2-(3,4-dipropoxyanilino)ethanethiol

C14H23NO2S — CID 83961561

IUPAC2-(3,4-dipropoxyanilino)ethanethiol
SMILESCCCOc1ccc(NCCS)cc1OCCC
InChIInChI=1S/C14H23NO2S/c1-3-8-16-13-6-5-12(15-7-10-18)11-14(13)17-9-4-2/h5-6,11,15,18H,3-4,7-10H2,1-2H3
InChIKeySLVILBLNOREGCU-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.61
Rot. Bonds9

About 2-(3,4-dipropoxyanilino)ethanethiol

2-(3,4-dipropoxyanilino)ethanethiol (PubChem CID 83961561) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(3,4-dipropoxyanilino)ethanethiol.

Molecular Properties

Compound Name2-(3,4-dipropoxyanilino)ethanethiol
PubChem CID83961561
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-(3,4-dipropoxyanilino)ethanethiol
SMILESCCCOc1ccc(NCCS)cc1OCCC
InChIInChI=1S/C14H23NO2S/c1-3-8-16-13-6-5-12(15-7-10-18)11-14(13)17-9-4-2/h5-6,11,15,18H,3-4,7-10H2,1-2H3
InChIKeySLVILBLNOREGCU-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
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-butyl-3,4-dipropoxyaniline
CID 83961551
2-(5-methyl-2-propoxyanilino)ethanethiol
CID 83961741
N-[(2-fluorophenyl)methyl]-3,4-dipropoxyaniline
CID 83961565
N-[(4-aminophenyl)methyl]-3,4-dipropoxyaniline
CID 83961553
3,4-dipropoxybenzenethiol
CID 28939740
4-chloro-N-ethyl-3-propoxyaniline
CID 143061736
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
2-amino-N-(3,4-dipropoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119265988
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
CID 115223639
N-(piperidin-3-ylmethyl)-3,4-dipropoxyaniline
CID 83961573

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dipropoxyanilino)ethanethiol?
The IUPAC name of 2-(3,4-dipropoxyanilino)ethanethiol (CID 83961561) is 2-(3,4-dipropoxyanilino)ethanethiol.
What is the SMILES notation for 2-(3,4-dipropoxyanilino)ethanethiol?
The canonical SMILES for 2-(3,4-dipropoxyanilino)ethanethiol is CCCOc1ccc(NCCS)cc1OCCC.
What is the InChIKey of 2-(3,4-dipropoxyanilino)ethanethiol?
The InChIKey is SLVILBLNOREGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-8-16-13-6-5-12(15-7-10-18)11-14(13)17-9-4-2/h5-6,11,15,18H,3-4,7-10H2,1-2H3.
What are the key properties of 2-(3,4-dipropoxyanilino)ethanethiol?
2-(3,4-dipropoxyanilino)ethanethiol has a molecular weight of 269.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dipropoxyanilino)ethanethiol is sourced from PubChem (CID 83961561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).