1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide

C13H14ClIN2OS — CID 103220798

IUPAC1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14ClIN2OS/c14-9-7-8(4-5-10(9)15)13(18)17-6-2-1-3-11(17)12(16)19/h4-5,7,11H,1-3,6H2,(H2,16,19)
InChIKeyXGCVDOKLIORURN-UHFFFAOYSA-N
MW408.69 g/mol
LogP3.23
Rot. Bonds2

About 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide

1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide (PubChem CID 103220798) has the molecular formula C13H14ClIN2OS and a molecular weight of 408.69 g/mol. Its IUPAC name is 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
PubChem CID103220798
Molecular FormulaC13H14ClIN2OS
Molecular Weight408.69 g/mol
Exact Mass407.96
IUPAC Name1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14ClIN2OS/c14-9-7-8(4-5-10(9)15)13(18)17-6-2-1-3-11(17)12(16)19/h4-5,7,11H,1-3,6H2,(H2,16,19)
InChIKeyXGCVDOKLIORURN-UHFFFAOYSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-iodobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 103211616
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 103209404
1-(3-chloro-4-methylbenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041974
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
1-(4-bromo-3-chlorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 81307263
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide?
The IUPAC name of 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide (CID 103220798) is 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide.
What is the SMILES notation for 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide?
The canonical SMILES for 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide is NC(=S)C1CCCCN1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide?
The InChIKey is XGCVDOKLIORURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2OS/c14-9-7-8(4-5-10(9)15)13(18)17-6-2-1-3-11(17)12(16)19/h4-5,7,11H,1-3,6H2,(H2,16,19).
What are the key properties of 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide?
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide has a molecular weight of 408.69 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide is sourced from PubChem (CID 103220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).