3-(3,4,5-trimethoxyanilino)propane-1-thiol

C12H19NO3S — CID 115224657

IUPAC3-(3,4,5-trimethoxyanilino)propane-1-thiol
SMILESCOc1cc(NCCCS)cc(OC)c1OC
InChIInChI=1S/C12H19NO3S/c1-14-10-7-9(13-5-4-6-17)8-11(15-2)12(10)16-3/h7-8,13,17H,4-6H2,1-3H3
InChIKeySDEHHNRVLGZCOU-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.44
Rot. Bonds7

About 3-(3,4,5-trimethoxyanilino)propane-1-thiol

3-(3,4,5-trimethoxyanilino)propane-1-thiol (PubChem CID 115224657) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyanilino)propane-1-thiol
PubChem CID115224657
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(3,4,5-trimethoxyanilino)propane-1-thiol
SMILESCOc1cc(NCCCS)cc(OC)c1OC
InChIInChI=1S/C12H19NO3S/c1-14-10-7-9(13-5-4-6-17)8-11(15-2)12(10)16-3/h7-8,13,17H,4-6H2,1-3H3
InChIKeySDEHHNRVLGZCOU-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
3,4,5-trimethoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409297
2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
CID 65257056
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776
N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 115206789
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
CID 115224564
3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451208
N-pentyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109006089
N-butyl-3-(3,4,5-trimethoxyanilino)propanamide
CID 109012336
3-(4-methoxy-2,3,5-trimethylanilino)propane-1-thiol
CID 115224602

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyanilino)propane-1-thiol?
The IUPAC name of 3-(3,4,5-trimethoxyanilino)propane-1-thiol (CID 115224657) is 3-(3,4,5-trimethoxyanilino)propane-1-thiol.
What is the SMILES notation for 3-(3,4,5-trimethoxyanilino)propane-1-thiol?
The canonical SMILES for 3-(3,4,5-trimethoxyanilino)propane-1-thiol is COc1cc(NCCCS)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyanilino)propane-1-thiol?
The InChIKey is SDEHHNRVLGZCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-14-10-7-9(13-5-4-6-17)8-11(15-2)12(10)16-3/h7-8,13,17H,4-6H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyanilino)propane-1-thiol?
3-(3,4,5-trimethoxyanilino)propane-1-thiol has a molecular weight of 257.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyanilino)propane-1-thiol is sourced from PubChem (CID 115224657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).