4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide

C13H21N3OS — CID 19293379

IUPAC4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-5-14-13(18)16-8-6-15(7-9-16)11-12-4-3-10-17-12/h3-4,10H,2,5-9,11H2,1H3,(H,14,18)
InChIKeyFWVAVTYAFCUJTE-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.68
Rot. Bonds4

About 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide

4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide (PubChem CID 19293379) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
PubChem CID19293379
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-5-14-13(18)16-8-6-15(7-9-16)11-12-4-3-10-17-12/h3-4,10H,2,5-9,11H2,1H3,(H,14,18)
InChIKeyFWVAVTYAFCUJTE-UHFFFAOYSA-N
XLogP1.68
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.68
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
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 100568567
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86884757
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide (CID 19293379) is 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide?
The InChIKey is FWVAVTYAFCUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-5-14-13(18)16-8-6-15(7-9-16)11-12-4-3-10-17-12/h3-4,10H,2,5-9,11H2,1H3,(H,14,18).
What are the key properties of 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide?
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 19293379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).