2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide

C12H16ClN3O2S — CID 106684952

IUPAC2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-8(11(14)19)15-4-6-16(7-5-15)12(17)9-2-3-10(13)18-9/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyRSNQVSVEEPEQPK-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.37
Rot. Bonds3

About 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 106684952) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID106684952
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C12H16ClN3O2S/c1-8(11(14)19)15-4-6-16(7-5-15)12(17)9-2-3-10(13)18-9/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyRSNQVSVEEPEQPK-UHFFFAOYSA-N
XLogP1.37
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
[4-(1-aminoethyl)piperidin-1-yl]-(5-chlorofuran-2-yl)methanone;hydrochloride
CID 119520111
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
CID 63340423
(5-chlorofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95346804
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide (CID 106684952) is 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccc(Cl)o2)CC1.
What is the InChIKey of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is RSNQVSVEEPEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-8(11(14)19)15-4-6-16(7-5-15)12(17)9-2-3-10(13)18-9/h2-3,8H,4-7H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 301.80 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 106684952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).