2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide

C14H19ClN4OS — CID 66463211

IUPAC2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C14H19ClN4OS/c1-2-12(13(16)21)18-5-7-19(8-6-18)14(20)10-3-4-17-9-11(10)15/h3-4,9,12H,2,5-8H2,1H3,(H2,16,21)
InChIKeyMDISQOZUKPTJPI-UHFFFAOYSA-N
MW326.85 g/mol
LogP1.56
Rot. Bonds4

About 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide

2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide (PubChem CID 66463211) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
PubChem CID66463211
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C14H19ClN4OS/c1-2-12(13(16)21)18-5-7-19(8-6-18)14(20)10-3-4-17-9-11(10)15/h3-4,9,12H,2,5-8H2,1H3,(H2,16,21)
InChIKeyMDISQOZUKPTJPI-UHFFFAOYSA-N
XLogP1.56
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 51.56
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-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
CID 79840320
2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
CID 63340347
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340326
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(3-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 105069851
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138809791
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 104670470
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide (CID 66463211) is 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)c2ccncc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The InChIKey is MDISQOZUKPTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-2-12(13(16)21)18-5-7-19(8-6-18)14(20)10-3-4-17-9-11(10)15/h3-4,9,12H,2,5-8H2,1H3,(H2,16,21).
What are the key properties of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide has a molecular weight of 326.85 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 66463211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).