2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine

C9H14N2S2 — CID 115732342

IUPAC2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESC=CCSCCNCc1cncs1
InChIInChI=1S/C9H14N2S2/c1-2-4-12-5-3-10-6-9-7-11-8-13-9/h2,7-8,10H,1,3-6H2
InChIKeyJTEAWQVGJXECTJ-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.15
Rot. Bonds7

About 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine

2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 115732342) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID115732342
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESC=CCSCCNCc1cncs1
InChIInChI=1S/C9H14N2S2/c1-2-4-12-5-3-10-6-9-7-11-8-13-9/h2,7-8,10H,1,3-6H2
InChIKeyJTEAWQVGJXECTJ-UHFFFAOYSA-N
XLogP2.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 115732342) is 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine is C=CCSCCNCc1cncs1.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is JTEAWQVGJXECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-2-4-12-5-3-10-6-9-7-11-8-13-9/h2,7-8,10H,1,3-6H2.
What are the key properties of 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 214.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 115732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).