1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide

C11H12Br2N2OS2 — CID 114021251

IUPAC1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C11H12Br2N2OS2/c12-8-5-7(9(13)18-8)11(16)15-3-1-6(2-4-15)10(14)17/h5-6H,1-4H2,(H2,14,17)
InChIKeyPHLUTLZWZSAYMN-UHFFFAOYSA-N
MW412.17 g/mol
LogP3.41
Rot. Bonds2

About 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide

1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide (PubChem CID 114021251) has the molecular formula C11H12Br2N2OS2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
PubChem CID114021251
Molecular FormulaC11H12Br2N2OS2
Molecular Weight412.17 g/mol
Exact Mass409.88
IUPAC Name1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C11H12Br2N2OS2/c12-8-5-7(9(13)18-8)11(16)15-3-1-6(2-4-15)10(14)17/h5-6H,1-4H2,(H2,14,17)
InChIKeyPHLUTLZWZSAYMN-UHFFFAOYSA-N
XLogP3.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophene-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107965214
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
(2,5-dibromothiophen-3-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 103878368
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
CID 104851586
1-(4-fluoro-2-hydroxybenzoyl)piperidine-4-carbothioamide
CID 107014936
3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 107949209
[3-(aminomethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 103805957
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113265618

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide?
The IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide (CID 114021251) is 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide?
The canonical SMILES for 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide is NC(=S)C1CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide?
The InChIKey is PHLUTLZWZSAYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2OS2/c12-8-5-7(9(13)18-8)11(16)15-3-1-6(2-4-15)10(14)17/h5-6H,1-4H2,(H2,14,17).
What are the key properties of 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide?
1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide has a molecular weight of 412.17 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide is sourced from PubChem (CID 114021251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).