1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol

C9H15NS — CID 87933714

IUPAC1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol
SMILESC=CCN(CC=C)C(S)C=C
InChIInChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-6,9,11H,1-3,7-8H2
InChIKeyKHGYCNXIMVYSPA-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.10
Rot. Bonds6

About 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol

1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol (PubChem CID 87933714) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol
PubChem CID87933714
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol
SMILESC=CCN(CC=C)C(S)C=C
InChIInChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-6,9,11H,1-3,7-8H2
InChIKeyKHGYCNXIMVYSPA-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol?
The IUPAC name of 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol (CID 87933714) is 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol is C=CCN(CC=C)C(S)C=C.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol?
The InChIKey is KHGYCNXIMVYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-7-10(8-5-2)9(11)6-3/h4-6,9,11H,1-3,7-8H2.
What are the key properties of 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol?
1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]prop-2-ene-1-thiol is sourced from PubChem (CID 87933714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).