2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide

C13H19ClN4S — CID 79840320

IUPAC2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H19ClN4S/c1-2-11(13(15)19)17-5-7-18(8-6-17)12-3-4-16-9-10(12)14/h3-4,9,11H,2,5-8H2,1H3,(H2,15,19)
InChIKeyIRSVWJVBVMVWLQ-UHFFFAOYSA-N
MW298.84 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide

2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide (PubChem CID 79840320) has the molecular formula C13H19ClN4S and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
PubChem CID79840320
Molecular FormulaC13H19ClN4S
Molecular Weight298.84 g/mol
Exact Mass298.10
IUPAC Name2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H19ClN4S/c1-2-11(13(15)19)17-5-7-18(8-6-17)12-3-4-16-9-10(12)14/h3-4,9,11H,2,5-8H2,1H3,(H2,15,19)
InChIKeyIRSVWJVBVMVWLQ-UHFFFAOYSA-N
XLogP1.92
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 51.92
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-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
2-[4-(3-amino-4-pyridinyl)piperazin-1-yl]butanamide
CID 62900431
2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanethioamide
CID 63342498
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
CID 63872814
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide
CID 63342412
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341798
3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
CID 106838460
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341575
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide
CID 63342162

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide (CID 79840320) is 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide?
The InChIKey is IRSVWJVBVMVWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4S/c1-2-11(13(15)19)17-5-7-18(8-6-17)12-3-4-16-9-10(12)14/h3-4,9,11H,2,5-8H2,1H3,(H2,15,19).
What are the key properties of 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide?
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide has a molecular weight of 298.84 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 79840320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).