N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide

C15H19N3O2S — CID 859016

IUPACN,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C15H19N3O2S/c21-15(16-11-13-3-1-9-19-13)18-7-5-17(6-8-18)12-14-4-2-10-20-14/h1-4,9-10H,5-8,11-12H2,(H,16,21)
InChIKeyCSGDPWMBRJTAGS-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.06
Rot. Bonds4

About N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide

N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 859016) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID859016
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C15H19N3O2S/c21-15(16-11-13-3-1-9-19-13)18-7-5-17(6-8-18)12-14-4-2-10-20-14/h1-4,9-10H,5-8,11-12H2,(H,16,21)
InChIKeyCSGDPWMBRJTAGS-UHFFFAOYSA-N
XLogP2.06
TPSA44.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 100568567
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956

Frequently Asked Questions

What is the IUPAC name of N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 859016) is N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is CSGDPWMBRJTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c21-15(16-11-13-3-1-9-19-13)18-7-5-17(6-8-18)12-14-4-2-10-20-14/h1-4,9-10H,5-8,11-12H2,(H,16,21).
What are the key properties of N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide?
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 305.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 859016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).