N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide

C13H19N4S+ — CID 7028381

IUPACN-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C13H18N4S/c1-2-6-15-13(18)17-10-8-16(9-11-17)12-5-3-4-7-14-12/h2-5,7H,1,6,8-11H2,(H,15,18)/p+1
InChIKeyUYFIWNLURQRZFP-UHFFFAOYSA-O
MW263.39 g/mol
LogP0.68
Rot. Bonds3

About N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide

N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (PubChem CID 7028381) has the molecular formula C13H19N4S+ and a molecular weight of 263.39 g/mol. Its IUPAC name is N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
PubChem CID7028381
Molecular FormulaC13H19N4S+
Molecular Weight263.39 g/mol
Exact Mass263.13
IUPAC NameN-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C13H18N4S/c1-2-6-15-13(18)17-10-8-16(9-11-17)12-5-3-4-7-14-12/h2-5,7H,1,6,8-11H2,(H,15,18)/p+1
InChIKeyUYFIWNLURQRZFP-UHFFFAOYSA-O
XLogP0.68
TPSA32.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (CID 7028381) is N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The InChIKey is UYFIWNLURQRZFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4S/c1-2-6-15-13(18)17-10-8-16(9-11-17)12-5-3-4-7-14-12/h2-5,7H,1,6,8-11H2,(H,15,18)/p+1.
What are the key properties of N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide has a molecular weight of 263.39 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 7028381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).