4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide

C13H17Br2NO2S — CID 62525616

IUPAC4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide
SMILESCC1CCC(CO)(NC(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-8-2-4-13(7-17,5-3-8)16-12(18)10-6-9(14)11(15)19-10/h6,8,17H,2-5,7H2,1H3,(H,16,18)
InChIKeyFLBRDWLJQODSNH-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.94
Rot. Bonds3

About 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide

4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide (PubChem CID 62525616) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide
PubChem CID62525616
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide
SMILESCC1CCC(CO)(NC(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-8-2-4-13(7-17,5-3-8)16-12(18)10-6-9(14)11(15)19-10/h6,8,17H,2-5,7H2,1H3,(H,16,18)
InChIKeyFLBRDWLJQODSNH-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-2-carboxamide
CID 115877824
4-ethyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5-methylthiophene-2-carboxamide
CID 62528051
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62525954
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 62525440
3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
CID 81471727
5-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyridine-3-carboxamide
CID 55081948
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62525620
5-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618517
2-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyridine-3-carboxamide
CID 104630803
4-acetyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 86791516
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide (CID 62525616) is 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide is CC1CCC(CO)(NC(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide?
The InChIKey is FLBRDWLJQODSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c1-8-2-4-13(7-17,5-3-8)16-12(18)10-6-9(14)11(15)19-10/h6,8,17H,2-5,7H2,1H3,(H,16,18).
What are the key properties of 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide has a molecular weight of 411.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 62525616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).