N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide

C18H23N3OS — CID 1245943

IUPACN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23)
InChIKeyHZPOOOWLUHUABG-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.51
Rot. Bonds5

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

N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 1245943) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID1245943
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23)
InChIKeyHZPOOOWLUHUABG-UHFFFAOYSA-N
XLogP2.51
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
4-(furan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113106387
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
1-(furan-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 740969
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
1-(4-benzylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108974583
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide (CID 1245943) is N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is HZPOOOWLUHUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c23-18(19-15-17-7-4-14-22-17)21-12-10-20(11-13-21)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2,(H,19,23).
What are the key properties of N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 329.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).