1-(prop-2-enylamino)prop-2-ene-1-thiol

C6H11NS — CID 173054564

IUPAC1-(prop-2-enylamino)prop-2-ene-1-thiol
SMILESC=CCNC(S)C=C
InChIInChI=1S/C6H11NS/c1-3-5-7-6(8)4-2/h3-4,6-8H,1-2,5H2
InChIKeyITMHAYCEWUXEFA-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.20
Rot. Bonds4

About 1-(prop-2-enylamino)prop-2-ene-1-thiol

1-(prop-2-enylamino)prop-2-ene-1-thiol (PubChem CID 173054564) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 1-(prop-2-enylamino)prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-(prop-2-enylamino)prop-2-ene-1-thiol
PubChem CID173054564
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name1-(prop-2-enylamino)prop-2-ene-1-thiol
SMILESC=CCNC(S)C=C
InChIInChI=1S/C6H11NS/c1-3-5-7-6(8)4-2/h3-4,6-8H,1-2,5H2
InChIKeyITMHAYCEWUXEFA-UHFFFAOYSA-N
XLogP1.20
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-(prop-2-enylamino)prop-2-ene-1-thiol?
The IUPAC name of 1-(prop-2-enylamino)prop-2-ene-1-thiol (CID 173054564) is 1-(prop-2-enylamino)prop-2-ene-1-thiol.
What is the SMILES notation for 1-(prop-2-enylamino)prop-2-ene-1-thiol?
The canonical SMILES for 1-(prop-2-enylamino)prop-2-ene-1-thiol is C=CCNC(S)C=C.
What is the InChIKey of 1-(prop-2-enylamino)prop-2-ene-1-thiol?
The InChIKey is ITMHAYCEWUXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-5-7-6(8)4-2/h3-4,6-8H,1-2,5H2.
What are the key properties of 1-(prop-2-enylamino)prop-2-ene-1-thiol?
1-(prop-2-enylamino)prop-2-ene-1-thiol has a molecular weight of 129.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)prop-2-ene-1-thiol is sourced from PubChem (CID 173054564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).