3-(4-acetylpiperazin-1-yl)-2-iodopropanethial

C9H15IN2OS — CID 54512022

IUPAC3-(4-acetylpiperazin-1-yl)-2-iodopropanethial
SMILESCC(=O)N1CCN(CC(I)C=S)CC1
InChIInChI=1S/C9H15IN2OS/c1-8(13)12-4-2-11(3-5-12)6-9(10)7-14/h7,9H,2-6H2,1H3
InChIKeySCBJRAFXCOEVIN-UHFFFAOYSA-N
MW326.20 g/mol
LogP0.95
Rot. Bonds3

About 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial

3-(4-acetylpiperazin-1-yl)-2-iodopropanethial (PubChem CID 54512022) has the molecular formula C9H15IN2OS and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-2-iodopropanethial
PubChem CID54512022
Molecular FormulaC9H15IN2OS
Molecular Weight326.20 g/mol
Exact Mass325.99
IUPAC Name3-(4-acetylpiperazin-1-yl)-2-iodopropanethial
SMILESCC(=O)N1CCN(CC(I)C=S)CC1
InChIInChI=1S/C9H15IN2OS/c1-8(13)12-4-2-11(3-5-12)6-9(10)7-14/h7,9H,2-6H2,1H3
InChIKeySCBJRAFXCOEVIN-UHFFFAOYSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 66221900
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial (CID 54512022) is 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial is CC(=O)N1CCN(CC(I)C=S)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial?
The InChIKey is SCBJRAFXCOEVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2OS/c1-8(13)12-4-2-11(3-5-12)6-9(10)7-14/h7,9H,2-6H2,1H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial?
3-(4-acetylpiperazin-1-yl)-2-iodopropanethial has a molecular weight of 326.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-2-iodopropanethial is sourced from PubChem (CID 54512022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).