3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol

C13H17NS — CID 178100106

IUPAC3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol
SMILESC=Cc1ccccc1C(=C)NCCCS
InChIInChI=1S/C13H17NS/c1-3-12-7-4-5-8-13(12)11(2)14-9-6-10-15/h3-5,7-8,14-15H,1-2,6,9-10H2
InChIKeyBZYBTXNJSPQBCZ-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.21
Rot. Bonds6

About 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol

3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol (PubChem CID 178100106) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol
PubChem CID178100106
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol
SMILESC=Cc1ccccc1C(=C)NCCCS
InChIInChI=1S/C13H17NS/c1-3-12-7-4-5-8-13(12)11(2)14-9-6-10-15/h3-5,7-8,14-15H,1-2,6,9-10H2
InChIKeyBZYBTXNJSPQBCZ-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-ethenylphenyl)ethenyl]butanamide
CID 143009507
ethane;bis(1-ethenyl-2-prop-1-en-2-ylbenzene)
CID 144540747
2-sulfanyl-N-[6-[1-(2-sulfanylphenyl)ethenylamino]hexyl]benzamide
CID 126714257
1,2-bis(ethenyl)benzene;platinum
CID 175428021
CID 67878092
CID 67878092
ethane;1-ethenyl-2-prop-1-en-2-ylbenzene;methane
CID 143293542
1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
CID 6454102
1-(2-ethenylphenyl)-N-ethyl-N-methylethenamine
CID 155207215
2-ethenylbenzoic acid;europium
CID 174925184
(Z)-2,3-bis(2-ethenylphenyl)but-2-enedioic acid
CID 21425657
CID 173313975
CID 173313975
sodium 2-ethenylbenzoate
CID 23721872

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol?
The IUPAC name of 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol (CID 178100106) is 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol.
What is the SMILES notation for 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol?
The canonical SMILES for 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol is C=Cc1ccccc1C(=C)NCCCS.
What is the InChIKey of 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol?
The InChIKey is BZYBTXNJSPQBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-12-7-4-5-8-13(12)11(2)14-9-6-10-15/h3-5,7-8,14-15H,1-2,6,9-10H2.
What are the key properties of 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol?
3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol has a molecular weight of 219.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethenylphenyl)ethenylamino]propane-1-thiol is sourced from PubChem (CID 178100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).