N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide

C12H17N3O2S — CID 773149

IUPACN-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H17N3O2S/c1-2-13-12(18)15-7-5-14(6-8-15)11(16)10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,13,18)
InChIKeyWTHJFZZYJCGDDV-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds2

About N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide

N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 773149) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID773149
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H17N3O2S/c1-2-13-12(18)15-7-5-14(6-8-15)11(16)10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,13,18)
InChIKeyWTHJFZZYJCGDDV-UHFFFAOYSA-N
XLogP0.93
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.93
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

1-(2-Furoyl)piperazine
CID 550206
4-(Furan-2-carbonyl)piperazine-1-carboxamide
CID 762331
4-Acetyl 1-(2-furoyl)piperazine
CID 565340
5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
N-(2-Furoyl)glycine methyl ester
CID 518748
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958187
1-(2-Furoyl)-4-(3-methylbutanoyl)piperazine
CID 694979
N-(1,2,2,6,6-pentamethylpiperidin-4-yl)furan-2-carboxamide
CID 723466
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]furan-2-carboxamide
CID 4591666
1-[4-(Furan-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3158289

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 773149) is N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide is CCNC(=S)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is WTHJFZZYJCGDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-13-12(18)15-7-5-14(6-8-15)11(16)10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,13,18).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 773149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).