5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C13H22N4S2 — CID 47095130

IUPAC5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCC2CCCCN2C)s1
InChIInChI=1S/C13H22N4S2/c1-3-8-14-12-15-16-13(19-12)18-10-7-11-6-4-5-9-17(11)2/h3,11H,1,4-10H2,2H3,(H,14,15)
InChIKeyJNBSHSFCRYLZIH-UHFFFAOYSA-N
MW298.48 g/mol
LogP3.10
Rot. Bonds7

About 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 47095130) has the molecular formula C13H22N4S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID47095130
Molecular FormulaC13H22N4S2
Molecular Weight298.48 g/mol
Exact Mass298.13
IUPAC Name5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCC2CCCCN2C)s1
InChIInChI=1S/C13H22N4S2/c1-3-8-14-12-15-16-13(19-12)18-10-7-11-6-4-5-9-17(11)2/h3,11H,1,4-10H2,2H3,(H,14,15)
InChIKeyJNBSHSFCRYLZIH-UHFFFAOYSA-N
XLogP3.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 47095130) is 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCCC2CCCCN2C)s1.
What is the InChIKey of 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JNBSHSFCRYLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S2/c1-3-8-14-12-15-16-13(19-12)18-10-7-11-6-4-5-9-17(11)2/h3,11H,1,4-10H2,2H3,(H,14,15).
What are the key properties of 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 298.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47095130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).