[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea

C12H18BrN3O3S2 — CID 79998589

IUPAC[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
SMILESCc1cc(S(=O)(=O)N2CCCC(CNC(N)=O)C2)sc1Br
InChIInChI=1S/C12H18BrN3O3S2/c1-8-5-10(20-11(8)13)21(18,19)16-4-2-3-9(7-16)6-15-12(14)17/h5,9H,2-4,6-7H2,1H3,(H3,14,15,17)
InChIKeyVBHNBQCUNFFNBR-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.89
Rot. Bonds4

About [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea

[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea (PubChem CID 79998589) has the molecular formula C12H18BrN3O3S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea.

Molecular Properties

Compound Name[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
PubChem CID79998589
Molecular FormulaC12H18BrN3O3S2
Molecular Weight396.33 g/mol
Exact Mass395.00
IUPAC Name[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
SMILESCc1cc(S(=O)(=O)N2CCCC(CNC(N)=O)C2)sc1Br
InChIInChI=1S/C12H18BrN3O3S2/c1-8-5-10(20-11(8)13)21(18,19)16-4-2-3-9(7-16)6-15-12(14)17/h5,9H,2-4,6-7H2,1H3,(H3,14,15,17)
InChIKeyVBHNBQCUNFFNBR-UHFFFAOYSA-N
XLogP1.89
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
[1-(4-aminothiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
CID 61300187
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
CID 79931537
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988663

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea?
The IUPAC name of [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea (CID 79998589) is [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea.
What is the SMILES notation for [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea?
The canonical SMILES for [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea is Cc1cc(S(=O)(=O)N2CCCC(CNC(N)=O)C2)sc1Br.
What is the InChIKey of [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea?
The InChIKey is VBHNBQCUNFFNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S2/c1-8-5-10(20-11(8)13)21(18,19)16-4-2-3-9(7-16)6-15-12(14)17/h5,9H,2-4,6-7H2,1H3,(H3,14,15,17).
What are the key properties of [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea?
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea has a molecular weight of 396.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea is sourced from PubChem (CID 79998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).