1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile

C12H13BrN2OS2 — CID 114021231

IUPAC1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H13BrN2OS2/c1-17-12(8-14)2-4-15(5-3-12)11(16)9-6-10(13)18-7-9/h6-7H,2-5H2,1H3
InChIKeyUVUSRGDKZJTPHN-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.37
Rot. Bonds2

About 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile

1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 114021231) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID114021231
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H13BrN2OS2/c1-17-12(8-14)2-4-15(5-3-12)11(16)9-6-10(13)18-7-9/h6-7H,2-5H2,1H3
InChIKeyUVUSRGDKZJTPHN-UHFFFAOYSA-N
XLogP3.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55178525
1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 81110700
(5-bromothiophen-3-yl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 103722220
1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 106684845
1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107671436
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
(5-bromothiophen-3-yl)-(4-propylpiperidin-1-yl)methanone
CID 62204901
1-(2-fluoro-4-hydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107675917
(5-bromothiophen-3-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43647141
(5-bromothiophen-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403242
(5-bromothiophen-3-yl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 130914668
[4-(aminomethyl)piperidin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 103805374

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile (CID 114021231) is 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is UVUSRGDKZJTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-17-12(8-14)2-4-15(5-3-12)11(16)9-6-10(13)18-7-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 345.29 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 114021231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).