N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C15H18N4OS — CID 970504

IUPACN-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C15H18N4OS/c21-15(17-12-13-4-3-11-20-13)19-9-7-18(8-10-19)14-5-1-2-6-16-14/h1-6,11H,7-10,12H2,(H,17,21)
InChIKeyOPCYVXWQRFWCIV-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.87
Rot. Bonds3

About N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 970504) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID970504
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C15H18N4OS/c21-15(17-12-13-4-3-11-20-13)19-9-7-18(8-10-19)14-5-1-2-6-16-14/h1-6,11H,7-10,12H2,(H,17,21)
InChIKeyOPCYVXWQRFWCIV-UHFFFAOYSA-N
XLogP1.87
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 970504) is N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is OPCYVXWQRFWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c21-15(17-12-13-4-3-11-20-13)19-9-7-18(8-10-19)14-5-1-2-6-16-14/h1-6,11H,7-10,12H2,(H,17,21).
What are the key properties of N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 970504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).