3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol

C10H17NS2 — CID 115225201

IUPAC3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol
SMILESCc1ccsc1CCNCCCS
InChIInChI=1S/C10H17NS2/c1-9-4-8-13-10(9)3-6-11-5-2-7-12/h4,8,11-12H,2-3,5-7H2,1H3
InChIKeyVHRJOIQBQHZQDZ-UHFFFAOYSA-N
MW215.39 g/mol
LogP2.51
Rot. Bonds6

About 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol

3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol (PubChem CID 115225201) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol
PubChem CID115225201
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol
SMILESCc1ccsc1CCNCCCS
InChIInChI=1S/C10H17NS2/c1-9-4-8-13-10(9)3-6-11-5-2-7-12/h4,8,11-12H,2-3,5-7H2,1H3
InChIKeyVHRJOIQBQHZQDZ-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylthiophen-2-yl)ethylamino]ethanol
CID 115216347
2-(3-methylthiophen-2-yl)ethanethiol
CID 55274895
2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
CID 115131313
2,2,2-trifluoro-N-[2-(3-methylthiophen-2-yl)ethyl]ethanamine
CID 115258076
N-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pentan-1-amine
CID 65305199
1-amino-3-[2-(3-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 115121696
2-(3-methylthiophen-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115897921
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115245948
3-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115898789
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212
2-(3-bromopropyl)-3-methylthiophene
CID 19688419
N-[(1-methylpyrrol-2-yl)methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115897948

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol (CID 115225201) is 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol is Cc1ccsc1CCNCCCS.
What is the InChIKey of 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol?
The InChIKey is VHRJOIQBQHZQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-9-4-8-13-10(9)3-6-11-5-2-7-12/h4,8,11-12H,2-3,5-7H2,1H3.
What are the key properties of 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol?
3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol has a molecular weight of 215.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).