2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide

C12H15Br2N3OS2 — CID 107961722

IUPAC2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
SMILESCN1CCC(NC(=O)c2cc(Br)sc2Br)(C(N)=S)CC1
InChIInChI=1S/C12H15Br2N3OS2/c1-17-4-2-12(3-5-17,11(15)19)16-10(18)7-6-8(13)20-9(7)14/h6H,2-5H2,1H3,(H2,15,19)(H,16,18)
InChIKeySXXRCRUUQFMEDY-UHFFFAOYSA-N
MW441.21 g/mol
LogP2.75
Rot. Bonds3

About 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide

2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide (PubChem CID 107961722) has the molecular formula C12H15Br2N3OS2 and a molecular weight of 441.21 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
PubChem CID107961722
Molecular FormulaC12H15Br2N3OS2
Molecular Weight441.21 g/mol
Exact Mass438.90
IUPAC Name2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
SMILESCN1CCC(NC(=O)c2cc(Br)sc2Br)(C(N)=S)CC1
InChIInChI=1S/C12H15Br2N3OS2/c1-17-4-2-12(3-5-17,11(15)19)16-10(18)7-6-8(13)20-9(7)14/h6H,2-5H2,1H3,(H2,15,19)(H,16,18)
InChIKeySXXRCRUUQFMEDY-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
CID 61123543
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
CID 61122940
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-hydroxypyridine-4-carboxamide
CID 81446516
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-5-ethylfuran-2-carboxamide
CID 79095992
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
CID 103220766
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
CID 107966316
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 61122944
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126538
1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103925797

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide (CID 107961722) is 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide is CN1CCC(NC(=O)c2cc(Br)sc2Br)(C(N)=S)CC1.
What is the InChIKey of 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The InChIKey is SXXRCRUUQFMEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3OS2/c1-17-4-2-12(3-5-17,11(15)19)16-10(18)7-6-8(13)20-9(7)14/h6H,2-5H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide?
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide has a molecular weight of 441.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide is sourced from PubChem (CID 107961722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).