3-[bis(but-3-enyl)amino]propane-1-thiol

C11H21NS — CID 164875589

IUPAC3-[bis(but-3-enyl)amino]propane-1-thiol
SMILESC=CCCN(CCC=C)CCCS
InChIInChI=1S/C11H21NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-4,13H,1-2,5-11H2
InChIKeyLXUKCRJSQCADQN-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.76
Rot. Bonds9

About 3-[bis(but-3-enyl)amino]propane-1-thiol

3-[bis(but-3-enyl)amino]propane-1-thiol (PubChem CID 164875589) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-[bis(but-3-enyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[bis(but-3-enyl)amino]propane-1-thiol
PubChem CID164875589
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-[bis(but-3-enyl)amino]propane-1-thiol
SMILESC=CCCN(CCC=C)CCCS
InChIInChI=1S/C11H21NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-4,13H,1-2,5-11H2
InChIKeyLXUKCRJSQCADQN-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(but-3-enyl)amino]propane-1-thiol?
The IUPAC name of 3-[bis(but-3-enyl)amino]propane-1-thiol (CID 164875589) is 3-[bis(but-3-enyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[bis(but-3-enyl)amino]propane-1-thiol?
The canonical SMILES for 3-[bis(but-3-enyl)amino]propane-1-thiol is C=CCCN(CCC=C)CCCS.
What is the InChIKey of 3-[bis(but-3-enyl)amino]propane-1-thiol?
The InChIKey is LXUKCRJSQCADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h3-4,13H,1-2,5-11H2.
What are the key properties of 3-[bis(but-3-enyl)amino]propane-1-thiol?
3-[bis(but-3-enyl)amino]propane-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(but-3-enyl)amino]propane-1-thiol is sourced from PubChem (CID 164875589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).