N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

C17H21N3O2S — CID 859085

IUPACN-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-21-15-5-2-4-14(12-15)19-7-9-20(10-8-19)17(23)18-13-16-6-3-11-22-16/h2-6,11-12H,7-10,13H2,1H3,(H,18,23)
InChIKeyQOQZNBFZGNYVSO-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.48
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 859085) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID859085
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-21-15-5-2-4-14(12-15)19-7-9-20(10-8-19)17(23)18-13-16-6-3-11-22-16/h2-6,11-12H,7-10,13H2,1H3,(H,18,23)
InChIKeyQOQZNBFZGNYVSO-UHFFFAOYSA-N
XLogP2.48
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.48
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-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 859085) is N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is QOQZNBFZGNYVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-21-15-5-2-4-14(12-15)19-7-9-20(10-8-19)17(23)18-13-16-6-3-11-22-16/h2-6,11-12H,7-10,13H2,1H3,(H,18,23).
What are the key properties of N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 331.44 g/mol, XLogP of 2.48, 4 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-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 859085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).