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

C14H23N3O2S — CID 3191989

IUPAC4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C14H23N3O2S/c1-18-10-3-5-15-14(20)17-8-6-16(7-9-17)12-13-4-2-11-19-13/h2,4,11H,3,5-10,12H2,1H3,(H,15,20)
InChIKeyHKZZMSXJDSGSBF-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.31
Rot. Bonds6

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

4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 3191989) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID3191989
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C14H23N3O2S/c1-18-10-3-5-15-14(20)17-8-6-16(7-9-17)12-13-4-2-11-19-13/h2,4,11H,3,5-10,12H2,1H3,(H,15,20)
InChIKeyHKZZMSXJDSGSBF-UHFFFAOYSA-N
XLogP1.31
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 100568567
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
4-(furan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113106387
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
4-(5-bromopyrimidin-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 43076098
N'-(furan-2-ylmethyl)-N-(3-methoxypropyl)propanediamide
CID 108943248
N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 46538728

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 3191989) is 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is HKZZMSXJDSGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-18-10-3-5-15-14(20)17-8-6-16(7-9-17)12-13-4-2-11-19-13/h2,4,11H,3,5-10,12H2,1H3,(H,15,20).
What are the key properties of 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 297.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3191989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).