2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide

C13H15ClIN3OS — CID 103220794

IUPAC2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C13H15ClIN3OS/c14-10-7-9(1-2-11(10)15)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20)
InChIKeyQDZFFKWYNHRCFL-UHFFFAOYSA-N
MW423.71 g/mol
LogP1.99
Rot. Bonds3

About 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide

2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide (PubChem CID 103220794) has the molecular formula C13H15ClIN3OS and a molecular weight of 423.71 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide
PubChem CID103220794
Molecular FormulaC13H15ClIN3OS
Molecular Weight423.71 g/mol
Exact Mass422.97
IUPAC Name2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C13H15ClIN3OS/c14-10-7-9(1-2-11(10)15)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20)
InChIKeyQDZFFKWYNHRCFL-UHFFFAOYSA-N
XLogP1.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
CID 55203104
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103736208
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide (CID 103220794) is 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is QDZFFKWYNHRCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3OS/c14-10-7-9(1-2-11(10)15)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20).
What are the key properties of 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide?
2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 423.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 103220794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).